17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H48O2 — CID 145230683

IUPAC17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(CCCC(O)C3CCCCC3)CCC12
InChIInChI=1S/C29H48O2/c1-28-18-16-26-24(13-11-22-19-23(30)15-17-29(22,26)2)25(28)14-12-21(28)9-6-10-27(31)20-7-4-3-5-8-20/h11,20-21,23-27,30-31H,3-10,12-19H2,1-2H3
InChIKeyMSZNGOUVXVIZBQ-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.04
Rot. Bonds5

About 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145230683) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID145230683
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(CCCC(O)C3CCCCC3)CCC12
InChIInChI=1S/C29H48O2/c1-28-18-16-26-24(13-11-22-19-23(30)15-17-29(22,26)2)25(28)14-12-21(28)9-6-10-27(31)20-7-4-3-5-8-20/h11,20-21,23-27,30-31H,3-10,12-19H2,1-2H3
InChIKeyMSZNGOUVXVIZBQ-UHFFFAOYSA-N
XLogP7.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8S)-17-(4-cyclopropyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230772
(17S)-17-(4-hydroxyhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166170886
ethane;17-(4-hydroxyhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230610
ethane;17-(4-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166170848
(3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939429
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170099963
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
17-[(2S)-3-cyclopentyl-2-hydroxypropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167251765
(17S)-10,13-dimethyl-17-(4-methylhex-5-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145061972
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184

Frequently Asked Questions

What is the IUPAC name of 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145230683) is 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CCC(O)CC1=CCC1C2CCC2(C)C(CCCC(O)C3CCCCC3)CCC12.
What is the InChIKey of 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is MSZNGOUVXVIZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-28-18-16-26-24(13-11-22-19-23(30)15-17-29(22,26)2)25(28)14-12-21(28)9-6-10-27(31)20-7-4-3-5-8-20/h11,20-21,23-27,30-31H,3-10,12-19H2,1-2H3.
What are the key properties of 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 428.70 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-cyclohexyl-4-hydroxybutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145230683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).