(6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C22H34O — CID 23644984

IUPAC(6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIInChI=1S/C22H34O/c1-4-7-15-14-16-18-9-10-20(23)22(18,3)13-11-19(16)21(2)12-6-5-8-17(15)21/h8,15-16,18-19H,4-7,9-14H2,1-3H3/t15-,16?,18?,19?,21?,22?/m0/s1
InChIKeyFACSJNDEAKXXDF-LHCCWGHRSA-N
MW314.51 g/mol
LogP5.93
Rot. Bonds2

About (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 23644984) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID23644984
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIInChI=1S/C22H34O/c1-4-7-15-14-16-18-9-10-20(23)22(18,3)13-11-19(16)21(2)12-6-5-8-17(15)21/h8,15-16,18-19H,4-7,9-14H2,1-3H3/t15-,16?,18?,19?,21?,22?/m0/s1
InChIKeyFACSJNDEAKXXDF-LHCCWGHRSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 23644984) is (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12.
What is the InChIKey of (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is FACSJNDEAKXXDF-LHCCWGHRSA-N. The full InChI is InChI=1S/C22H34O/c1-4-7-15-14-16-18-9-10-20(23)22(18,3)13-11-19(16)21(2)12-6-5-8-17(15)21/h8,15-16,18-19H,4-7,9-14H2,1-3H3/t15-,16?,18?,19?,21?,22?/m0/s1.
What are the key properties of (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 314.51 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10,13-dimethyl-6-propyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 23644984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).