General Information of the Compound
Compound ID
CP0038801
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
Formula
C183H233N21O42
Molecular Weight
3398.982
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
Physicochemical Property
logP
11.4018
Rotatable Bonds
22
Heavy Atom Count
246
Polar Areas
910.63
Hydrogen Bond Donor Count
28
Hydrogen Bond Acceptor Count
63
Complexity
246

"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).

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PubChem ID
CID: 46231224
ChEMBL ID
CHEMBL605828
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000211 Ishikawa Homo sapiens (Human)  1
1
EC50 = 200 nM
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