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

C24H38O2 — CID 57126789

About (8R,9R,10S,13S,14S)-17-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-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-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57126789) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-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-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 57126789
• Molecular Formula: C24H38O2
• Molecular Weight: 358.57 g/mol
• Exact Mass: 358.29
• IUPAC Name: (8R,9R,10S,13S,14S)-17-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C=CC(C)C1(O)CC[C@H]2[C@@H]3CCC4CC(=O)CC(C)[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C24H38O2/c1-6-15(2)24(26)12-10-20-19-8-7-17-14-18(25)13-16(3)23(17,5)21(19)9-11-22(20,24)4/h6,15-17,19-21,26H,1,7-14H2,2-5H3/t15?,16?,17?,19-,20-,21+,22-,23-,24?/m0/s1
• InChIKey: YKIIGOSTQNVDNG-RNVVZFLXSA-N
• XLogP: 5.40
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.57
LogP ≤ 5	5.40
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-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-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-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57126789) is (8R,9R,10S,13S,14S)-17-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-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-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-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-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C=CC(C)C1(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-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is YKIIGOSTQNVDNG-RNVVZFLXSA-N. The full InChI is InChI=1S/C24H38O2/c1-6-15(2)24(26)12-10-20-19-8-7-17-14-18(25)13-16(3)23(17,5)21(19)9-11-22(20,24)4/h6,15-17,19-21,26H,1,7-14H2,2-5H3/t15?,16?,17?,19-,20-,21+,22-,23-,24?/m0/s1.

What are the key properties of (8R,9R,10S,13S,14S)-17-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-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-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 358.57 g/mol, XLogP of 5.40, 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-but-3-en-2-yl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57126789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).