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

C29H40O3 — CID 121349212

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

1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 121349212) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 121349212
• Molecular Formula: C29H40O3
• Molecular Weight: 436.64 g/mol
• Exact Mass: 436.30
• IUPAC Name: 1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CO[C@@]1(O)CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(Cc2ccccc2)C(C)=O)C1
• InChI: InChI=1S/C29H40O3/c1-20(30)28(18-21-8-6-5-7-9-21)15-13-25-23-11-10-22-19-29(31,32-4)17-16-26(22,2)24(23)12-14-27(25,28)3/h5-10,23-25,31H,11-19H2,1-4H3/t23-,24+,25+,26+,27+,28+,29+/m1/s1
• InChIKey: DFCZBYPHDUDCFI-KVARLTFLSA-N
• XLogP: 6.10
• 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	436.64
LogP ≤ 5	6.10
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-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 121349212) is 1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-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-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CO[C@@]1(O)CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(Cc2ccccc2)C(C)=O)C1.

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

The InChIKey is DFCZBYPHDUDCFI-KVARLTFLSA-N. The full InChI is InChI=1S/C29H40O3/c1-20(30)28(18-21-8-6-5-7-9-21)15-13-25-23-11-10-22-19-29(31,32-4)17-16-26(22,2)24(23)12-14-27(25,28)3/h5-10,23-25,31H,11-19H2,1-4H3/t23-,24+,25+,26+,27+,28+,29+/m1/s1.

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

1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 436.64 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8R,9S,10R,13S,14S,17R)-17-benzyl-3-hydroxy-3-methoxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 121349212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).