(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H42O — CID 70998507

IUPAC(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCCC(C)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H42O/c1-5-6-16(2)20-9-10-21-19-8-7-17-15-18(25)11-13-23(17,3)22(19)12-14-24(20,21)4/h16-22,25H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22?,23+,24-/m1/s1
InChIKeyODFHHECDCZZICL-XCBFLJGGSA-N
MW346.60 g/mol
LogP6.44
Rot. Bonds3

About (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70998507) has the molecular formula C24H42O and a molecular weight of 346.60 g/mol. Its IUPAC name is (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID70998507
Molecular FormulaC24H42O
Molecular Weight346.60 g/mol
Exact Mass346.32
IUPAC Name(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCCC(C)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C24H42O/c1-5-6-16(2)20-9-10-21-19-8-7-17-15-18(25)11-13-23(17,3)22(19)12-14-24(20,21)4/h16-22,25H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22?,23+,24-/m1/s1
InChIKeyODFHHECDCZZICL-XCBFLJGGSA-N
XLogP6.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163531547
(3R,5S)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23425988
(3S,8R,10S,13R)-17-[(5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46783688
(3S,5S,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162919370
(3R,5S,8R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029996
(3R,5R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750284
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029275
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
17-(5-hydroxypentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 4530977
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70792447

Frequently Asked Questions

What is the IUPAC name of (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70998507) is (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCCC(C)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ODFHHECDCZZICL-XCBFLJGGSA-N. The full InChI is InChI=1S/C24H42O/c1-5-6-16(2)20-9-10-21-19-8-7-17-15-18(25)11-13-23(17,3)22(19)12-14-24(20,21)4/h16-22,25H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22?,23+,24-/m1/s1.
What are the key properties of (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 346.60 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70998507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).