General Information of the Compound
| Compound ID |
CP0887302
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| Compound Name |
(1S,10R,11S,14S,15S)-14-(1-{[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-20-(2-{4-[(1S,10R,11S,14S,15S)-5-({2-[3,6-bis(ethylamino)-2,7-dimethyl-9,10-dihydroanthracen-9-yl]phenyl}carbonyloxy)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]-1H-1,2,3-triazol-1-yl}ethyl)-15,25,30,35-tetrakis({4-[(1S,10R,11S,14S,15S)-5-({2-[3,6-bis(ethylamino)-2,7-dimethyl-9,10-dihydroanthracen-9-yl]phenyl}carbonyloxy)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]-1H-1,2,3-triazol-1-yl}methyl)-10-({4-[(1S,10R,11S,14S,15S)-5-({2-[6-(ethylamino)-3-[(E)-2-(ethylamino)ethenyl]-7-methyl-2-(2-methylprop-1-en-1-yl)-1,4-dihydronaphthalen-1-yl]phenyl}carbonyloxy)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]-1H-1,2,3-triazol-1-yl}methyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontan-5-yl]methyl}-1H-1,2,3-triazol-4-yl)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl 2-[3,6-bis(ethylamino)-2,7-dimethyl-9,10-dihydroanthracen-9-yl]benzoate
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| Structure |
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| Formula |
C373H433N35O49
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| Molecular Weight |
6190.763
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| Canonical SMILES |
CCN/C=C/C1=C(C=C(C)C)C(c2ccccc2C(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@@]3(C)[C@H]2CC[C@@]3(O)c2cn(C[C@H]3O[C@@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@H]4O)O[C@@H]%10Cn3cc([C@]4(O)CC[C@H]%10[C@@H]%11CCc%12cc(OC(=O)c%13ccccc%13C%13c%14cc(C)c(NCC)cc%14Cc%14cc(NCC)c(C)cc%14%13)ccc%12[C@H]%11CC[C@@]%104C)nn3)O[C@@H]9CCn3cc([C@]4(O)CC[C@H]9[C@@H]%10CCc%11cc(OC(=O)c%12ccccc%12C%12c%13cc(C)c(NCC)cc%13Cc%13cc(NCC)c(C)cc%13%12)ccc%11[C@H]%10CC[C@@]94C)nn3)O[C@@H]8Cn3cc([C@]4(O)CC[C@H]8[C@@H]9CCc%10cc(OC(=O)c%11ccccc%11C%11c%12cc(C)c(NCC)cc%12Cc%12cc(NCC)c(C)cc%12%11)ccc%10[C@H]9CC[C@@]84C)nn3)O[C@@H]7Cn3cc([C@]4(O)CC[C@H]7[C@@H]8CCc9cc(OC(=O)c%10ccccc%10C%10c%11cc(C)c(NCC)cc%11Cc%11cc(NCC)c(C)cc%11%10)ccc9[C@H]8CC[C@@]74C)nn3)O[C@@H]6Cn3cc([C@]4(O)CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9C9c%10cc(C)c(NCC)cc%10Cc%10cc(NCC)c(C)cc%109)ccc8[C@H]7CC[C@@]64C)nn3)O[C@@H]5Cn3cc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(OC(=O)c8ccccc8C8c9cc(C)c(NCC)cc9Cc9cc(NCC)c(C)cc98)ccc7[C@H]6CC[C@@]54C)nn3)nn2)c2cc(C)c(NCC)cc2C1
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| InChI |
InChI=1S/C373H433N35O49/c1-37-374-137-121-214-153-215-167-291(375-38-2)194(17)140-271(215)318(270(214)139-193(15)16)256-65-51-58-72-263(256)346(423)437-228-86-100-236-208(160-228)80-94-250-243(236)108-126-363(33)287(250)117-133-370(363,433)314-189-405(398-391-314)182-307-342-329(413)336(420)357(448-307)456-344-309(184-407-191-316(393-400-407)372(435)135-119-289-254-98-84-212-165-233(91-105-240(212)247(254)112-128-365(289,372)35)442-351(428)268-77-63-56-70-261(268)323-280-149-203(26)300(384-47-11)176-224(280)158-225-177-301(385-48-12)204(27)150-281(225)323)450-359(338(422)331(344)415)457-345-310(185-408-192-317(394-401-408)373(436)136-120-290-255-99-85-213-166-234(92-106-241(213)248(255)113-129-366(290,373)36)443-352(429)269-78-64-57-71-262(269)324-282-151-205(28)302(386-49-13)178-226(282)159-227-179-303(387-50-14)206(29)152-283(227)324)449-358(337(421)330(345)414)455-343-308(183-406-190-315(392-399-406)371(434)134-118-288-253-97-83-211-164-232(90-104-239(211)246(253)111-127-364(288,371)34)441-350(427)267-76-62-55-69-260(267)322-278-147-201(24)298(382-45-9)174-222(278)157-223-175-299(383-46-10)202(25)148-279(223)322)447-356(335(419)328(343)412)453-341-306(181-404-188-313(390-397-404)369(432)132-116-286-252-96-82-210-163-231(89-103-238(210)245(252)110-125-362(286,369)32)440-349(426)266-75-61-54-68-259(266)321-276-145-199(22)296(380-43-7)172-220(276)156-221-173-297(381-44-8)200(23)146-277(221)321)445-354(333(417)326(341)410)451-339-304(122-138-402-186-311(388-395-402)367(430)130-114-284-249-93-79-207-161-229(87-101-235(207)242(249)107-123-360(284,367)30)438-347(424)264-73-59-52-66-257(264)319-272-141-195(18)292(376-39-3)168-216(272)154-217-169-293(377-40-4)196(19)142-273(217)319)444-353(332(416)325(339)409)452-340-305(446-355(454-342)334(418)327(340)411)180-403-187-312(389-396-403)368(431)131-115-285-251-95-81-209-162-230(88-102-237(209)244(251)109-124-361(285,368)31)439-348(425)265-74-60-53-67-258(265)320-274-143-197(20)294(378-41-5)170-218(274)155-219-171-295(379-42-6)198(21)144-275(219)320/h51-78,86-92,100-106,121,137,139-152,160-179,186-192,242-255,284-290,304-310,318-345,353-359,374-387,409-422,430-436H,37-50,79-85,93-99,107-120,122-136,138,153-159,180-185H2,1-36H3/b137-121+/t242-,243-,244-,245-,246-,247-,248-,249-,250-,251-,252-,253-,254-,255-,284+,285+,286+,287+,288+,289+,290+,304-,305-,306-,307-,308-,309-,310-,318?,325-,326-,327-,328-,329-,330-,331-,332-,333-,334-,335-,336-,337-,338-,339-,340-,341-,342-,343-,344-,345-,353-,354-,355-,356-,357-,358-,359-,360+,361+,362+,363+,364+,365+,366+,367-,368-,369-,370-,371-,372-,373-/m1/s1
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| InChIKey |
QRLPADUALHAGOB-UAUFJFLZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound