(8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C23H36O2 — CID 70360273

About (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70360273) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 70360273
• Molecular Formula: C23H36O2
• Molecular Weight: 344.54 g/mol
• Exact Mass: 344.27
• IUPAC Name: (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C=CCC1(O)CC[C@H]2[C@@H]3CCC4CC(=O)CC(C)[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C23H36O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h5,15-16,18-20,25H,1,6-14H2,2-4H3/t15?,16?,18-,19-,20+,21-,22-,23?/m0/s1
• InChIKey: SCYYKYFZLVPXEC-BGNOUPCDSA-N
• XLogP: 5.15
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70360273) is (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C=CCC1(O)CC[C@H]2[C@@H]3CCC4CC(=O)CC(C)[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is SCYYKYFZLVPXEC-BGNOUPCDSA-N. The full InChI is InChI=1S/C23H36O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h5,15-16,18-20,25H,1,6-14H2,2-4H3/t15?,16?,18-,19-,20+,21-,22-,23?/m0/s1.

What are the key properties of (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

(8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 344.54 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-17-hydroxy-1,10,13-trimethyl-17-prop-2-enyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70360273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).