ethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H56O — CID 167490163

IUPACethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=CC12CCC(O)CC1CCC1C3CCC(CCC)C3(C)CCC12.CC.CC.CC
InChIInChI=1S/C23H38O.3C2H6/c1-4-6-16-8-10-20-19-9-7-17-15-18(24)11-14-23(17,5-2)21(19)12-13-22(16,20)3;3*1-2/h5,16-21,24H,2,4,6-15H2,1,3H3;3*1-2H3
InChIKeyDKAJWZHQCZSQPH-UHFFFAOYSA-N
MW420.77 g/mol
LogP9.05
Rot. Bonds3

About ethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

ethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 167490163) has the molecular formula C29H56O and a molecular weight of 420.77 g/mol. Its IUPAC name is ethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Nameethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID167490163
Molecular FormulaC29H56O
Molecular Weight420.77 g/mol
Exact Mass420.43
IUPAC Nameethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=CC12CCC(O)CC1CCC1C3CCC(CCC)C3(C)CCC12.CC.CC.CC
InChIInChI=1S/C23H38O.3C2H6/c1-4-6-16-8-10-20-19-9-7-17-15-18(24)11-14-23(17,5-2)21(19)12-13-22(16,20)3;3*1-2/h5,16-21,24H,2,4,6-15H2,1,3H3;3*1-2H3
InChIKeyDKAJWZHQCZSQPH-UHFFFAOYSA-N
XLogP9.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.77
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;10-ethenyl-13-methyl-17-propyl-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

17-(2-hydroxyethyl)-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 3603882
(3S,10S,13R,17S)-17-ethyl-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 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-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 125027754
10,13-dimethyl-17-[3-(4-methylcyclohexyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142332710
ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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 145230509
(3S,8S,13R,17S)-17-[3-(4,4-dimethylcyclohexyl)propyl]-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 170095991
(17S)-17-(3-cyclopentylpropyl)-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 134455217
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
ethane;17-(4-hydroxy-5-methylhexyl)-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 145230763
10,13-dimethyl-17-(6,6,6-trifluorohexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230760

Frequently Asked Questions

What is the IUPAC name of ethane;10-ethenyl-13-methyl-17-propyl-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 ethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 167490163) is ethane;10-ethenyl-13-methyl-17-propyl-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 ethane;10-ethenyl-13-methyl-17-propyl-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 ethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=CC12CCC(O)CC1CCC1C3CCC(CCC)C3(C)CCC12.CC.CC.CC.
What is the InChIKey of ethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is DKAJWZHQCZSQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O.3C2H6/c1-4-6-16-8-10-20-19-9-7-17-15-18(24)11-14-23(17,5-2)21(19)12-13-22(16,20)3;3*1-2/h5,16-21,24H,2,4,6-15H2,1,3H3;3*1-2H3.
What are the key properties of ethane;10-ethenyl-13-methyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
ethane;10-ethenyl-13-methyl-17-propyl-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 420.77 g/mol, XLogP of 9.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-ethenyl-13-methyl-17-propyl-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 167490163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).