(7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

C24H40O2 — CID 70992294

About (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one

(7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (PubChem CID 70992294) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.

Molecular Properties

• Compound Name: (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
• PubChem CID: 70992294
• Molecular Formula: C24H40O2
• Molecular Weight: 360.58 g/mol
• Exact Mass: 360.30
• IUPAC Name: (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
• SMILES: CCC1CC2=CC(=O)CCC2C2CC[C@](C)(CCCCOC)C(CC)C12
• InChI: InChI=1S/C24H40O2/c1-5-17-15-18-16-19(25)9-10-20(18)21-11-13-24(3,12-7-8-14-26-4)22(6-2)23(17)21/h16-17,20-23H,5-15H2,1-4H3/t17?,20?,21?,22?,23?,24-/m0/s1
• InChIKey: RFCMUAQJWHAGBC-SCKVFJCOSA-N
• XLogP: 6.20
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.58
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?

The IUPAC name of (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one (CID 70992294) is (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one.

What is the SMILES notation for (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?

The canonical SMILES for (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is CCC1CC2=CC(=O)CCC2C2CC[C@](C)(CCCCOC)C(CC)C12.

What is the InChIKey of (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?

The InChIKey is RFCMUAQJWHAGBC-SCKVFJCOSA-N. The full InChI is InChI=1S/C24H40O2/c1-5-17-15-18-16-19(25)9-10-20(18)21-11-13-24(3,12-7-8-14-26-4)22(6-2)23(17)21/h16-17,20-23H,5-15H2,1-4H3/t17?,20?,21?,22?,23?,24-/m0/s1.

What are the key properties of (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one?

(7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one has a molecular weight of 360.58 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one is sourced from PubChem (CID 70992294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).