[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C143H236O16 — CID 157102852

IUPAC[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(CC)[C@H]3CC[C@]12C.CCCC(=O)OC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.COC[C@@]1(O)CC[C@@]2(COC)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H42O4.C24H40O4.C24H40O2.3C23H38O2/c1-5-6-23(28)30-16-26-14-13-24(3,29)15-18(26)7-8-19-21-10-9-20(17(2)27)25(21,4)12-11-22(19)26;1-16(25)19-7-8-20-18-6-5-17-13-23(26,14-27-3)11-12-24(17,15-28-4)21(18)9-10-22(19,20)2;1-5-21(25)20-10-9-18-17-8-7-16-15-22(3,26)13-14-24(16,6-2)19(17)11-12-23(18,20)4;3*1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23/h18-22,29H,5-16H2,1-4H3;17-21,26H,5-15H2,1-4H3;16-20,26H,5-15H2,1-4H3;3*16-20,25H,5-14H2,1-4H3/t18-,19-,20+,21-,22-,24+,25+,26+;17-,18-,19+,20-,21-,22+,23+,24+;16-,17-,18-,19-,20+,22+,23-,24-;3*16-,17-,18+,19-,20-,21+,22+,23-/m000000/s1
InChIKeyAFYQZFCKFKAPEJ-IOOLBGIESA-N
MW2211.44 g/mol
LogP31.44
Rot. Bonds19

About [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 157102852) has the molecular formula C143H236O16 and a molecular weight of 2211.44 g/mol. Its IUPAC name is [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID157102852
Molecular FormulaC143H236O16
Molecular Weight2211.44 g/mol
Exact Mass2209.77
IUPAC Name[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(CC)[C@H]3CC[C@]12C.CCCC(=O)OC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.COC[C@@]1(O)CC[C@@]2(COC)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H42O4.C24H40O4.C24H40O2.3C23H38O2/c1-5-6-23(28)30-16-26-14-13-24(3,29)15-18(26)7-8-19-21-10-9-20(17(2)27)25(21,4)12-11-22(19)26;1-16(25)19-7-8-20-18-6-5-17-13-23(26,14-27-3)11-12-24(17,15-28-4)21(18)9-10-22(19,20)2;1-5-21(25)20-10-9-18-17-8-7-16-15-22(3,26)13-14-24(16,6-2)19(17)11-12-23(18,20)4;3*1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23/h18-22,29H,5-16H2,1-4H3;17-21,26H,5-15H2,1-4H3;16-20,26H,5-15H2,1-4H3;3*16-20,25H,5-14H2,1-4H3/t18-,19-,20+,21-,22-,24+,25+,26+;17-,18-,19+,20-,21-,22+,23+,24+;16-,17-,18-,19-,20+,22+,23-,24-;3*16-,17-,18+,19-,20-,21+,22+,23-/m000000/s1
InChIKeyAFYQZFCKFKAPEJ-IOOLBGIESA-N
XLogP31.44
TPSA268.56 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002211.44
LogP ≤ 531.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

2-bromo-1-[(3R,5S,8S,9S,10R,13S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 144797541
2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156626717
1-[(5S,8S,9S,10R,13S,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130378571
[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;isocyanatoethane;methane;methanol;nona-1,3,5,7-tetrayne
CID 160655708
N'-[amino-[2-[3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]amino]ethanimidamide
CID 155236514
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
CID 101423977
2-bromo-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156666976
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
[(3R,5R,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(2-methylpiperidin-1-yl)methanone
CID 155226731
(3R,5R,8S,9S,10S,13S,14S,17S)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 154949522
1-[(3R,5R,8S,9S,10R,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 138660891
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 157102852) is [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(CC)[C@H]3CC[C@]12C.CCCC(=O)OC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.CC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12.COC[C@@]1(O)CC[C@@]2(COC)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is AFYQZFCKFKAPEJ-IOOLBGIESA-N. The full InChI is InChI=1S/C26H42O4.C24H40O4.C24H40O2.3C23H38O2/c1-5-6-23(28)30-16-26-14-13-24(3,29)15-18(26)7-8-19-21-10-9-20(17(2)27)25(21,4)12-11-22(19)26;1-16(25)19-7-8-20-18-6-5-17-13-23(26,14-27-3)11-12-24(17,15-28-4)21(18)9-10-22(19,20)2;1-5-21(25)20-10-9-18-17-8-7-16-15-22(3,26)13-14-24(16,6-2)19(17)11-12-23(18,20)4;3*1-5-23-13-12-21(3,25)14-16(23)6-7-17-19-9-8-18(15(2)24)22(19,4)11-10-20(17)23/h18-22,29H,5-16H2,1-4H3;17-21,26H,5-15H2,1-4H3;16-20,26H,5-15H2,1-4H3;3*16-20,25H,5-14H2,1-4H3/t18-,19-,20+,21-,22-,24+,25+,26+;17-,18-,19+,20-,21-,22+,23+,24+;16-,17-,18-,19-,20+,22+,23-,24-;3*16-,17-,18+,19-,20-,21+,22+,23-/m000000/s1.
What are the key properties of [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
[(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 2211.44 g/mol, XLogP of 31.44, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl butanoate;tris(1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone);1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one;1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,10-bis(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 157102852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).