1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one

C22H30O — CID 143236793

IUPAC1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one
SMILESCC(=O)CC1CCC2C3CC=C4C=CCCC4(C)C3=CCC12C
InChIInChI=1S/C22H30O/c1-15(23)14-17-8-10-19-18-9-7-16-6-4-5-12-21(16,2)20(18)11-13-22(17,19)3/h4,6-7,11,17-19H,5,8-10,12-14H2,1-3H3
InChIKeyOTZZXCBODOMRNB-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.63
Rot. Bonds2

About 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one

1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one (PubChem CID 143236793) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one.

Molecular Properties

Compound Name1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one
PubChem CID143236793
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one
SMILESCC(=O)CC1CCC2C3CC=C4C=CCCC4(C)C3=CCC12C
InChIInChI=1S/C22H30O/c1-15(23)14-17-8-10-19-18-9-7-16-6-4-5-12-21(16,2)20(18)11-13-22(17,19)3/h4,6-7,11,17-19H,5,8-10,12-14H2,1-3H3
InChIKeyOTZZXCBODOMRNB-UHFFFAOYSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one?
The IUPAC name of 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one (CID 143236793) is 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one.
What is the SMILES notation for 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one?
The canonical SMILES for 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one is CC(=O)CC1CCC2C3CC=C4C=CCCC4(C)C3=CCC12C.
What is the InChIKey of 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one?
The InChIKey is OTZZXCBODOMRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-15(23)14-17-8-10-19-18-9-7-16-6-4-5-12-21(16,2)20(18)11-13-22(17,19)3/h4,6-7,11,17-19H,5,8-10,12-14H2,1-3H3.
What are the key properties of 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one?
1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one has a molecular weight of 310.48 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one is sourced from PubChem (CID 143236793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).