1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C30H42O4 — CID 118417038

About 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 118417038) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 118417038
• Molecular Formula: C30H42O4
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.31
• IUPAC Name: 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: COc1ccc(COC2(O)CCC3(C)C(=CCC4C3CCC3(C)C4CCC3(C)C(C)=O)C2)cc1
• InChI: InChI=1S/C30H42O4/c1-20(31)28(3)14-13-26-24-11-8-22-18-30(32,34-19-21-6-9-23(33-5)10-7-21)17-16-27(22,2)25(24)12-15-29(26,28)4/h6-10,24-26,32H,11-19H2,1-5H3
• InChIKey: FNFDYDMEVWZGHE-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 118417038) is 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COc1ccc(COC2(O)CCC3(C)C(=CCC4C3CCC3(C)C4CCC3(C)C(C)=O)C2)cc1.

What is the InChIKey of 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is FNFDYDMEVWZGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-20(31)28(3)14-13-26-24-11-8-22-18-30(32,34-19-21-6-9-23(33-5)10-7-21)17-16-27(22,2)25(24)12-15-29(26,28)4/h6-10,24-26,32H,11-19H2,1-5H3.

What are the key properties of 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 466.66 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 118417038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).