(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate

C27H48O2 — CID 145177951

About (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate

(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate (PubChem CID 145177951) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate.

Molecular Properties

• Compound Name: (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate
• PubChem CID: 145177951
• Molecular Formula: C27H48O2
• Molecular Weight: 404.68 g/mol
• Exact Mass: 404.37
• IUPAC Name: (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate
• SMILES: CCCCC1CCC2C3C[C@H](CC)C4CCCCC4(C)[C@H]3CCC12C.COC=O
• InChI: InChI=1S/C25H44.C2H4O2/c1-5-7-10-19-12-13-22-20-17-18(6-2)21-11-8-9-15-25(21,4)23(20)14-16-24(19,22)3;1-4-2-3/h18-23H,5-17H2,1-4H3;2H,1H3/t18-,19?,20?,21?,22?,23-,24?,25?;/m0./s1
• InChIKey: CVLUUASMHHMQQZ-AHBBHPRDSA-N
• XLogP: 7.65
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.68
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate?

The IUPAC name of (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate (CID 145177951) is (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate.

What is the SMILES notation for (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate?

The canonical SMILES for (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate is CCCCC1CCC2C3C[C@H](CC)C4CCCCC4(C)[C@H]3CCC12C.COC=O.

What is the InChIKey of (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate?

The InChIKey is CVLUUASMHHMQQZ-AHBBHPRDSA-N. The full InChI is InChI=1S/C25H44.C2H4O2/c1-5-7-10-19-12-13-22-20-17-18(6-2)21-11-8-9-15-25(21,4)23(20)14-16-24(19,22)3;1-4-2-3/h18-23H,5-17H2,1-4H3;2H,1H3/t18-,19?,20?,21?,22?,23-,24?,25?;/m0./s1.

What are the key properties of (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate?

(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate has a molecular weight of 404.68 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methyl formate is sourced from PubChem (CID 145177951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).