(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one

C29H48O2 — CID 175233549

IUPAC(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H48O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-11-14-24-27(4,5)25(31)15-16-28(24,6)26(20)23(30)17-29(21,22)7/h14,18-22,25-26,31H,8-13,15-17H2,1-7H3/t19?,20-,21+,22-,25+,26+,28-,29+/m0/s1
InChIKeyLFQVXNNAXHNQRS-NUCJDWIRSA-N
MW428.70 g/mol
LogP7.20
Rot. Bonds5

About (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one

(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 175233549) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID175233549
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESCC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H48O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-11-14-24-27(4,5)25(31)15-16-28(24,6)26(20)23(30)17-29(21,22)7/h14,18-22,25-26,31H,8-13,15-17H2,1-7H3/t19?,20-,21+,22-,25+,26+,28-,29+/m0/s1
InChIKeyLFQVXNNAXHNQRS-NUCJDWIRSA-N
XLogP7.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-3,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-one
CID 57262179
(3R,8S,9S,10R,11S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,1'-cyclopropane]-3,11-diol
CID 20739664
(8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739576
(8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-3-one
CID 20739578
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162878179
(5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
CID 23428235
3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one
CID 4535173
(3S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171764280
(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124909225
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304
(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7059635
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 638019

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one (CID 175233549) is (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one is CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is LFQVXNNAXHNQRS-NUCJDWIRSA-N. The full InChI is InChI=1S/C29H48O2/c1-18(2)9-8-10-19(3)21-12-13-22-20-11-14-24-27(4,5)25(31)15-16-28(24,6)26(20)23(30)17-29(21,22)7/h14,18-22,25-26,31H,8-13,15-17H2,1-7H3/t19?,20-,21+,22-,25+,26+,28-,29+/m0/s1.
What are the key properties of (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one?
(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 428.70 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-2,3,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 175233549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).