(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

C26H44O3 — CID 159877940

IUPAC(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCCC[C@@H](C)[C@H]1CCC2C3C(=O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C26H44O3/c1-6-8-15(3)18-9-10-19-23-21(14-22(28)26(18,19)5)25(4)12-11-16(27)13-20(25)17(7-2)24(23)29/h15-23,27-28H,6-14H2,1-5H3/t15-,16-,17-,18-,19?,20+,21?,22+,23?,25+,26-/m1/s1
InChIKeyNTDNLIWJGURTPW-YNRCJOFJSA-N
MW404.64 g/mol
LogP5.23
Rot. Bonds4

About (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 159877940) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID159877940
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCCC[C@@H](C)[C@H]1CCC2C3C(=O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
InChIInChI=1S/C26H44O3/c1-6-8-15(3)18-9-10-19-23-21(14-22(28)26(18,19)5)25(4)12-11-16(27)13-20(25)17(7-2)24(23)29/h15-23,27-28H,6-14H2,1-5H3/t15-,16-,17-,18-,19?,20+,21?,22+,23?,25+,26-/m1/s1
InChIKeyNTDNLIWJGURTPW-YNRCJOFJSA-N
XLogP5.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,6S,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138958086
(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 156896884
(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 90295437
(3R,5S,6R,10S,13R,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 118439709
methyl 4-[(3R,5S,6R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-6-ethyl-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 137365091
methyl (4R)-4-[(3R,5S,6R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-6-ethyl-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 137365090
3-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanenitrile
CID 123792502
sodium (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141476543
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
(3R)-3-[(3R,6R,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 163478405
ethyl (4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 131999468
(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 155662732

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 159877940) is (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is CCC[C@@H](C)[C@H]1CCC2C3C(=O)[C@H](CC)[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.
What is the InChIKey of (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is NTDNLIWJGURTPW-YNRCJOFJSA-N. The full InChI is InChI=1S/C26H44O3/c1-6-8-15(3)18-9-10-19-23-21(14-22(28)26(18,19)5)25(4)12-11-16(27)13-20(25)17(7-2)24(23)29/h15-23,27-28H,6-14H2,1-5H3/t15-,16-,17-,18-,19?,20+,21?,22+,23?,25+,26-/m1/s1.
What are the key properties of (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 404.64 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 159877940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).