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

C35H44O3 — CID 118417066

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

1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 118417066) has the molecular formula C35H44O3 and a molecular weight of 512.73 g/mol. Its IUPAC name is 1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

• Compound Name: 1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• PubChem CID: 118417066
• Molecular Formula: C35H44O3
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.33
• IUPAC Name: 1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• SMILES: CC(=O)C1(Cc2ccccc2)CCC2C3CC=C4CC(O)(OCc5ccccc5)CCC4(C)C3CCC21C
• InChI: InChI=1S/C35H44O3/c1-25(36)34(22-26-10-6-4-7-11-26)19-17-31-29-15-14-28-23-35(37,38-24-27-12-8-5-9-13-27)21-20-32(28,2)30(29)16-18-33(31,34)3/h4-14,29-31,37H,15-24H2,1-3H3
• InChIKey: POMPCFWYZALJAD-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 118417066) is 1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-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-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The canonical SMILES for 1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CC(=O)C1(Cc2ccccc2)CCC2C3CC=C4CC(O)(OCc5ccccc5)CCC4(C)C3CCC21C.

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

The InChIKey is POMPCFWYZALJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O3/c1-25(36)34(22-26-10-6-4-7-11-26)19-17-31-29-15-14-28-23-35(37,38-24-27-12-8-5-9-13-27)21-20-32(28,2)30(29)16-18-33(31,34)3/h4-14,29-31,37H,15-24H2,1-3H3.

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

1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 512.73 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(17-benzyl-3-hydroxy-10,13-dimethyl-3-phenylmethoxy-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 118417066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).