General Information of the Compound
| Compound ID |
CP0038801
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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-[2-[4-[(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]triazol-1-yl]ethyl]-10,15,20,25,30,35-hexakis[[4-[(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]triazol-1-yl]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 |
C183H233N21O42
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| Molecular Weight |
3398.982
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)c1cn(CC[C@H]2O[C@@H]3O[C@@H]4[C@@H](Cn5cc(nn5)[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](Cn6cc(nn6)[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](Cn7cc(nn7)[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](Cn8cc(nn8)[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](Cn9cc(nn9)[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](Cn%10cc(nn%10)[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)nn1
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| InChI |
InChI=1S/C183H233N21O42/c1-170-51-36-107-100-29-15-93(205)66-86(100)8-22-114(107)121(170)43-58-177(170,226)135-79-198(191-184-135)65-50-128-156-142(212)149(219)163(233-128)241-157-129(73-199-80-136(185-192-199)178(227)59-44-122-115-23-9-87-67-94(206)16-30-101(87)108(115)37-52-171(122,178)2)235-165(151(221)144(157)214)243-159-131(75-201-82-138(187-194-201)180(229)61-46-124-117-25-11-89-69-96(208)18-32-103(89)110(117)39-54-173(124,180)4)237-167(153(223)146(159)216)245-161-133(77-203-84-140(189-196-203)182(231)63-48-126-119-27-13-91-71-98(210)20-34-105(91)112(119)41-56-175(126,182)6)239-169(155(225)148(161)218)246-162-134(78-204-85-141(190-197-204)183(232)64-49-127-120-28-14-92-72-99(211)21-35-106(92)113(120)42-57-176(127,183)7)238-168(154(224)147(162)217)244-160-132(76-202-83-139(188-195-202)181(230)62-47-125-118-26-12-90-70-97(209)19-33-104(90)111(118)40-55-174(125,181)5)236-166(152(222)145(160)215)242-158-130(234-164(240-156)150(220)143(158)213)74-200-81-137(186-193-200)179(228)60-45-123-116-24-10-88-68-95(207)17-31-102(88)109(116)38-53-172(123,179)3/h15-21,29-35,66-72,79-85,107-134,142-169,205-232H,8-14,22-28,36-65,73-78H2,1-7H3/t107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129-,130-,131-,132-,133-,134-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170+,171+,172+,173+,174+,175+,176+,177-,178-,179-,180-,181-,182-,183-/m1/s1
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| InChIKey |
ZMGYCBZCGUWFKB-JTHXQFIASA-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