ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C91H162O8 — CID 159321026

IUPACethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCOC(C)=O.CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/2C29H52O2.C29H50O2.C4H8O2/c3*1-7-29(31)17-16-27(5)21(18-29)9-10-22-24-12-11-23(28(24,6)15-14-25(22)27)20(4)8-13-26(30)19(2)3;1-3-6-4(2)5/h2*19-26,30-31H,7-18H2,1-6H3;9,19-20,22-26,30-31H,7-8,10-18H2,1-6H3;3H2,1-2H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+;20-,21-,22+,23-,24+,25+,26+,27+,28-,29+;20-,22+,23-,24+,25+,26+,27+,28-,29+;/m111./s1
InChIKeyLDTMUGWPYAMKER-CDWVVAENSA-N
MW1384.29 g/mol
LogP22.15
Rot. Bonds19

About ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 159321026) has the molecular formula C91H162O8 and a molecular weight of 1384.29 g/mol. Its IUPAC name is ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Nameethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID159321026
Molecular FormulaC91H162O8
Molecular Weight1384.29 g/mol
Exact Mass1383.23
IUPAC Nameethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCOC(C)=O.CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/2C29H52O2.C29H50O2.C4H8O2/c3*1-7-29(31)17-16-27(5)21(18-29)9-10-22-24-12-11-23(28(24,6)15-14-25(22)27)20(4)8-13-26(30)19(2)3;1-3-6-4(2)5/h2*19-26,30-31H,7-18H2,1-6H3;9,19-20,22-26,30-31H,7-8,10-18H2,1-6H3;3H2,1-2H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+;20-,21-,22+,23-,24+,25+,26+,27+,28-,29+;20-,22+,23-,24+,25+,26+,27+,28-,29+;/m111./s1
InChIKeyLDTMUGWPYAMKER-CDWVVAENSA-N
XLogP22.15
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.29
LogP ≤ 522.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-5-(oxan-4-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-(oxan-4-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-5-(oxan-4-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-5-(oxan-4-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;sulfane
CID 163865395
ethanol;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 157232682
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methanol
CID 163666861
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 170100403
(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 145230776
(4R)-4-[(3S,8S,9S,13R,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 142332654
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175288776
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 134451928
3-ethyl-10,13-dimethyl-17-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 123158715
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxyheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxyheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxyheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane
CID 163953888
ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal
CID 145230552
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455004

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 159321026) is ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCOC(C)=O.CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@H](O)C(C)C)CC[C@@H]32)C1.
What is the InChIKey of ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is LDTMUGWPYAMKER-CDWVVAENSA-N. The full InChI is InChI=1S/2C29H52O2.C29H50O2.C4H8O2/c3*1-7-29(31)17-16-27(5)21(18-29)9-10-22-24-12-11-23(28(24,6)15-14-25(22)27)20(4)8-13-26(30)19(2)3;1-3-6-4(2)5/h2*19-26,30-31H,7-18H2,1-6H3;9,19-20,22-26,30-31H,7-8,10-18H2,1-6H3;3H2,1-2H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+;20-,21-,22+,23-,24+,25+,26+,27+,28-,29+;20-,22+,23-,24+,25+,26+,27+,28-,29+;/m111./s1.
What are the key properties of ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 1384.29 g/mol, XLogP of 22.15, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 159321026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).