ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C28H46O — CID 145161349

About ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 145161349) has the molecular formula C28H46O and a molecular weight of 398.68 g/mol. Its IUPAC name is ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 145161349
• Molecular Formula: C28H46O
• Molecular Weight: 398.68 g/mol
• Exact Mass: 398.35
• IUPAC Name: ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C.CC.CC(C)C/C=C/C[C@H]1CCC2C3C=CC4=CC(=O)CCC4[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C25H36O.C2H6.CH4/c1-17(2)6-4-5-7-19-9-13-24-23-11-8-18-16-20(26)10-12-21(18)22(23)14-15-25(19,24)3;1-2;/h4-5,8,11,16-17,19,21-24H,6-7,9-10,12-15H2,1-3H3;1-2H3;1H4/b5-4+;;/t19-,21?,22-,23?,24?,25+;;/m0../s1
• InChIKey: CNWWVFREMBXWKG-CECHYGDWSA-N
• XLogP: 8.18
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.68
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 145161349) is ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C.CC.CC(C)C/C=C/C[C@H]1CCC2C3C=CC4=CC(=O)CCC4[C@@H]3CC[C@@]21C.

What is the InChIKey of ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is CNWWVFREMBXWKG-CECHYGDWSA-N. The full InChI is InChI=1S/C25H36O.C2H6.CH4/c1-17(2)6-4-5-7-19-9-13-24-23-11-8-18-16-20(26)10-12-21(18)22(23)14-15-25(19,24)3;1-2;/h4-5,8,11,16-17,19,21-24H,6-7,9-10,12-15H2,1-3H3;1-2H3;1H4/b5-4+;;/t19-,21?,22-,23?,24?,25+;;/m0../s1.

What are the key properties of ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 398.68 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145161349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).