pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C27H40O4 — CID 3439220

About pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 3439220) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 3439220
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCCCCOC(=O)C1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H40O4/c1-5-6-7-16-31-24(30)27(18(2)28)15-12-23-21-9-8-19-17-20(29)10-13-25(19,3)22(21)11-14-26(23,27)4/h17,21-23H,5-16H2,1-4H3
• InChIKey: ZCEHWZQGAYSLSG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 3439220) is pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is CCCCCOC(=O)C1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C.

What is the InChIKey of pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is ZCEHWZQGAYSLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-5-6-7-16-31-24(30)27(18(2)28)15-12-23-21-9-8-19-17-20(29)10-13-25(19,3)22(21)11-14-26(23,27)4/h17,21-23H,5-16H2,1-4H3.

What are the key properties of pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 428.61 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 3439220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).