[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

C29H34O4 — CID 90270948

About [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 90270948) has the molecular formula C29H34O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
• PubChem CID: 90270948
• Molecular Formula: C29H34O4
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.25
• IUPAC Name: [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
• SMILES: CC(=O)[C@@]1(OC(=O)c2ccccc2)C(C)=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C29H34O4/c1-18-16-25-23-11-10-21-17-22(31)12-14-27(21,3)24(23)13-15-28(25,4)29(18,19(2)30)33-26(32)20-8-6-5-7-9-20/h5-9,16-17,23-25H,10-15H2,1-4H3/t23-,24+,25+,27+,28+,29+/m1/s1
• InChIKey: UVRZNUCBPVFBSA-YHXSMJMOSA-N
• XLogP: 5.87
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?

The IUPAC name of [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate (CID 90270948) is [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate.

What is the SMILES notation for [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?

The canonical SMILES for [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is CC(=O)[C@@]1(OC(=O)c2ccccc2)C(C)=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?

The InChIKey is UVRZNUCBPVFBSA-YHXSMJMOSA-N. The full InChI is InChI=1S/C29H34O4/c1-18-16-25-23-11-10-21-17-22(31)12-14-27(21,3)24(23)13-15-28(25,4)29(18,19(2)30)33-26(32)20-8-6-5-7-9-20/h5-9,16-17,23-25H,10-15H2,1-4H3/t23-,24+,25+,27+,28+,29+/m1/s1.

What are the key properties of [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate?

[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 446.59 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 90270948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).