(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C24H36O3 — CID 102383595

About (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 102383595) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 102383595
• Molecular Formula: C24H36O3
• Molecular Weight: 372.55 g/mol
• Exact Mass: 372.27
• IUPAC Name: (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)OC1CCCO1
• InChI: InChI=1S/C24H36O3/c1-22-11-8-17(25)15-16(22)6-7-18-19(22)9-12-23(2)20(18)10-13-24(23,3)27-21-5-4-14-26-21/h6,18-21H,4-5,7-15H2,1-3H3/t18-,19+,20+,21?,22+,23+,24+/m1/s1
• InChIKey: FDXZTMVWUAIKTN-BPOYVELMSA-N
• XLogP: 5.43
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
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 (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 102383595) is (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)OC1CCCO1.

What is the InChIKey of (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is FDXZTMVWUAIKTN-BPOYVELMSA-N. The full InChI is InChI=1S/C24H36O3/c1-22-11-8-17(25)15-16(22)6-7-18-19(22)9-12-23(2)20(18)10-13-24(23,3)27-21-5-4-14-26-21/h6,18-21H,4-5,7-15H2,1-3H3/t18-,19+,20+,21?,22+,23+,24+/m1/s1.

What are the key properties of (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 372.55 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 102383595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).