(3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H50O — CID 163082357

IUPAC(3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H](C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)C
InChIInChI=1S/C29H50O/c1-8-21(18(2)3)17-19(4)23-11-12-25-22-9-10-24-20(5)27(30)14-16-29(24,7)26(22)13-15-28(23,25)6/h9,18-21,23-27,30H,8,10-17H2,1-7H3/t19-,20+,21-,23-,24+,25+,26-,27+,28+,29-/m1/s1
InChIKeyATHNEOVVWTUWBM-MXZCSDKDSA-N
MW414.72 g/mol
LogP7.88
Rot. Bonds5

About (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163082357) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID163082357
Molecular FormulaC29H50O
Molecular Weight414.72 g/mol
Exact Mass414.39
IUPAC Name(3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H](C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)C
InChIInChI=1S/C29H50O/c1-8-21(18(2)3)17-19(4)23-11-12-25-22-9-10-24-20(5)27(30)14-16-29(24,7)26(22)13-15-28(23,25)6/h9,18-21,23-27,30H,8,10-17H2,1-7H3/t19-,20+,21-,23-,24+,25+,26-,27+,28+,29-/m1/s1
InChIKeyATHNEOVVWTUWBM-MXZCSDKDSA-N
XLogP7.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,4S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68830185
(3S,4S,10S,13R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157009890
17-(5,6-dimethylhept-5-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77201494
(3S,4S,5S,9R,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11875939
(3S,4S,10S,13R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5281933
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162931813
(9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 56611434
(9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 141108940
17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143437932
(3S,4S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162940047
(3S,4S,5S,10R,13R,17R)-17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 42608415
17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 74052191

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163082357) is (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@H](C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)C.
What is the InChIKey of (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ATHNEOVVWTUWBM-MXZCSDKDSA-N. The full InChI is InChI=1S/C29H50O/c1-8-21(18(2)3)17-19(4)23-11-12-25-22-9-10-24-20(5)27(30)14-16-29(24,7)26(22)13-15-28(23,25)6/h9,18-21,23-27,30H,8,10-17H2,1-7H3/t19-,20+,21-,23-,24+,25+,26-,27+,28+,29-/m1/s1.
What are the key properties of (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.72 g/mol, XLogP of 7.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,9S,10R,13S,14R,17R)-17-[(2R,4R)-4-ethyl-5-methylhexan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163082357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).