(8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C28H38O3 — CID 70585382

About (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70585382) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 70585382
• Molecular Formula: C28H38O3
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.28
• IUPAC Name: (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC#CCC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC4=CCCC4)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C28H38O3/c1-3-4-14-28(30)17-13-24-23-10-9-20-18-21(29)11-16-27(20,19-31-22-7-5-6-8-22)25(23)12-15-26(24,28)2/h7,18,23-25,30H,5-6,8-17,19H2,1-2H3/t23-,24-,25+,26-,27+,28?/m0/s1
• InChIKey: OKHSNZLVTXDBSC-NJXSKLMRSA-N
• XLogP: 5.73
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70585382) is (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC#CCC1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC4=CCCC4)[C@@H]3CC[C@@]21C.

What is the InChIKey of (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is OKHSNZLVTXDBSC-NJXSKLMRSA-N. The full InChI is InChI=1S/C28H38O3/c1-3-4-14-28(30)17-13-24-23-10-9-20-18-21(29)11-16-27(20,19-31-22-7-5-6-8-22)25(23)12-15-26(24,28)2/h7,18,23-25,30H,5-6,8-17,19H2,1-2H3/t23-,24-,25+,26-,27+,28?/m0/s1.

What are the key properties of (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

(8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 422.61 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70585382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).