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

C27H46O — CID 163018825

IUPAC10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCCC(C)C1CCC2(C)C3=CCC4CC(O)CCC4(C)C3CCC12
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)22-14-16-27(5)23(22)11-12-24-25(27)10-9-20-17-21(28)13-15-26(20,24)4/h10,18-24,28H,6-9,11-17H2,1-5H3
InChIKeyLHDOEIJKRYJALA-UHFFFAOYSA-N
MW386.66 g/mol
LogP7.39
Rot. Bonds5

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

10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163018825) has the molecular formula C27H46O and a molecular weight of 386.66 g/mol. Its IUPAC name is 10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID163018825
Molecular FormulaC27H46O
Molecular Weight386.66 g/mol
Exact Mass386.35
IUPAC Name10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCCC(C)C1CCC2(C)C3=CCC4CC(O)CCC4(C)C3CCC12
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)22-14-16-27(5)23(22)11-12-24-25(27)10-9-20-17-21(28)13-15-26(20,24)4/h10,18-24,28H,6-9,11-17H2,1-5H3
InChIKeyLHDOEIJKRYJALA-UHFFFAOYSA-N
XLogP7.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5S,9R,10S,13R,14S,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
CID 57028894
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,6S)-7-hydroxy-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 25172415
(2S,6R)-6-[(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 171119016
(3S,5S,9R,10S,13R,14R,15R,17R)-3-methoxy-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-ol
CID 67856977
(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
(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
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
(3R,5S)-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 45044206
(10R,13R,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-4-ol
CID 91280045
(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
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-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 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-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 162948478

Frequently Asked Questions

What is the IUPAC name of 10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163018825) is 10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCCC(C)C1CCC2(C)C3=CCC4CC(O)CCC4(C)C3CCC12.
What is the InChIKey of 10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is LHDOEIJKRYJALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)22-14-16-27(5)23(22)11-12-24-25(27)10-9-20-17-21(28)13-15-26(20,24)4/h10,18-24,28H,6-9,11-17H2,1-5H3.
What are the key properties of 10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 386.66 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163018825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).