(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

C27H46O2 — CID 134455004

IUPAC(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
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)C(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H46O2/c1-7-27(29)15-14-25(5)19(16-27)8-9-20-22-11-10-21(18(4)24(28)17(2)3)26(22,6)13-12-23(20)25/h8,17-18,20-24,28-29H,7,9-16H2,1-6H3/t18-,20-,21+,22-,23-,24+,25-,26+,27-/m0/s1
InChIKeyRQMYVXGDUQAYIL-ZQZWCTIGSA-N
MW402.66 g/mol
LogP6.36
Rot. Bonds4

About (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

(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 (PubChem CID 134455004) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134455004
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(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
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)C(C)C)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H46O2/c1-7-27(29)15-14-25(5)19(16-27)8-9-20-22-11-10-21(18(4)24(28)17(2)3)26(22,6)13-12-23(20)25/h8,17-18,20-24,28-29H,7,9-16H2,1-6H3/t18-,20-,21+,22-,23-,24+,25-,26+,27-/m0/s1
InChIKeyRQMYVXGDUQAYIL-ZQZWCTIGSA-N
XLogP6.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-4-cyclopentyl-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
CID 153484245
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-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
CID 134455095
(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
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455122
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[3-hydroxy-4-(3-methyloxetan-3-yl)butan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175288750
(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
(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
(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
(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
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-(methoxymethyl)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455142

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)C(C)C)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (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?
The InChIKey is RQMYVXGDUQAYIL-ZQZWCTIGSA-N. The full InChI is InChI=1S/C27H46O2/c1-7-27(29)15-14-25(5)19(16-27)8-9-20-22-11-10-21(18(4)24(28)17(2)3)26(22,6)13-12-23(20)25/h8,17-18,20-24,28-29H,7,9-16H2,1-6H3/t18-,20-,21+,22-,23-,24+,25-,26+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.66 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134455004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).