11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C29H38O3 — CID 142045626

About 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 142045626) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 142045626
• Molecular Formula: C29H38O3
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.28
• IUPAC Name: 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C/C=C/COc1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4(C)C23)cc1
• InChI: InChI=1S/C29H38O3/c1-4-5-16-32-22-9-6-19(7-10-22)24-18-29(3)25(12-13-26(29)31)23-11-8-20-17-21(30)14-15-28(20,2)27(23)24/h4-7,9-10,17,23-27,31H,8,11-16,18H2,1-3H3/b5-4+
• InChIKey: FJNLGOXKUBJHSC-SNAWJCMRSA-N
• XLogP: 6.23
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 142045626) is 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C/C=C/COc1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4(C)C23)cc1.

What is the InChIKey of 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is FJNLGOXKUBJHSC-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H38O3/c1-4-5-16-32-22-9-6-19(7-10-22)24-18-29(3)25(12-13-26(29)31)23-11-8-20-17-21(30)14-15-28(20,2)27(23)24/h4-7,9-10,17,23-27,31H,8,11-16,18H2,1-3H3/b5-4+.

What are the key properties of 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 434.62 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142045626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).