General Information of the Compound
| Compound ID |
CP0336102
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| Compound Name |
(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)-5,10,15,20,25,30,35-heptakis[[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
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| Structure |
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| Formula |
C231H273N7O42
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| Molecular Weight |
3819.732
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1ccc(CNC[C@H]2O[C@@H]3O[C@@H]4[C@@H](CNCc5ccc(cc5)C#C[C@]5(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@]56C)O[C@H](O[C@@H]5[C@@H](CNCc6ccc(cc6)C#C[C@]6(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@]67C)O[C@H](O[C@@H]6[C@@H](CNCc7ccc(cc7)C#C[C@]7(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@]78C)O[C@H](O[C@@H]7[C@@H](CNCc8ccc(cc8)C#C[C@]8(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@]89C)O[C@H](O[C@@H]8[C@@H](CNCc9ccc(cc9)C#C[C@]9(O)CC[C@H]%10[C@@H]%11CCc%12cc(O)ccc%12[C@H]%11CC[C@]9%10C)O[C@H](O[C@@H]9[C@@H](CNCc%10ccc(cc%10)C#C[C@]%10(O)CC[C@H]%11[C@@H]%12CCc%13cc(O)ccc%13[C@H]%12CC[C@]%10%11C)O[C@H](O[C@H]2[C@H](O)[C@H]3O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)cc1
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| InChI |
InChI=1S/C231H273N7O42/c1-218-85-71-162-155-57-43-148(239)106-141(155)36-50-169(162)176(218)78-99-225(218,260)92-64-127-8-22-134(23-9-127)113-232-120-183-204-190(246)197(253)211(267-183)275-205-184(121-233-114-135-24-10-128(11-25-135)65-93-226(261)100-79-177-170-51-37-142-107-149(240)44-58-156(142)163(170)72-86-219(177,226)2)269-213(199(255)192(205)248)277-207-186(123-235-116-137-28-14-130(15-29-137)67-95-228(263)102-81-179-172-53-39-144-109-151(242)46-60-158(144)165(172)74-88-221(179,228)4)271-215(201(257)194(207)250)279-209-188(125-237-118-139-32-18-132(19-33-139)69-97-230(265)104-83-181-174-55-41-146-111-153(244)48-62-160(146)167(174)76-90-223(181,230)6)273-217(203(259)196(209)252)280-210-189(126-238-119-140-34-20-133(21-35-140)70-98-231(266)105-84-182-175-56-42-147-112-154(245)49-63-161(147)168(175)77-91-224(182,231)7)272-216(202(258)195(210)251)278-208-187(124-236-117-138-30-16-131(17-31-138)68-96-229(264)103-82-180-173-54-40-145-110-152(243)47-61-159(145)166(173)75-89-222(180,229)5)270-214(200(256)193(208)249)276-206-185(268-212(274-204)198(254)191(206)247)122-234-115-136-26-12-129(13-27-136)66-94-227(262)101-80-178-171-52-38-143-108-150(241)45-59-157(143)164(171)73-87-220(178,227)3/h8-35,43-49,57-63,106-112,162-217,232-266H,36-42,50-56,71-91,99-105,113-126H2,1-7H3/t162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176+,177+,178+,179+,180+,181+,182+,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218+,219+,220+,221+,222+,223+,224+,225+,226+,227+,228+,229+,230+,231+/m1/s1
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| InChIKey |
ARINDAGVLMOPTF-WEPDJWHQSA-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