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

C24H36O — CID 58100326

About (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol

(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol (PubChem CID 58100326) has the molecular formula C24H36O and a molecular weight of 340.55 g/mol. Its IUPAC name is (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol
• PubChem CID: 58100326
• Molecular Formula: C24H36O
• Molecular Weight: 340.55 g/mol
• Exact Mass: 340.28
• IUPAC Name: (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol
• SMILES: C#C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C24H36O/c1-6-24(5,25)21-10-9-19-18-8-7-17-15-16(2)11-13-22(17,3)20(18)12-14-23(19,21)4/h1,7,16,18-21,25H,8-15H2,2-5H3/t16-,18-,19-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: XQCAFSYQTYWWOS-UEAPCAKCSA-N
• XLogP: 5.59
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.55
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol?

The IUPAC name of (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol (CID 58100326) is (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol.

What is the SMILES notation for (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol?

The canonical SMILES for (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol is C#C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol?

The InChIKey is XQCAFSYQTYWWOS-UEAPCAKCSA-N. The full InChI is InChI=1S/C24H36O/c1-6-24(5,25)21-10-9-19-18-8-7-17-15-16(2)11-13-22(17,3)20(18)12-14-23(19,21)4/h1,7,16,18-21,25H,8-15H2,2-5H3/t16-,18-,19-,20-,21-,22-,23-,24-/m0/s1.

What are the key properties of (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol?

(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol has a molecular weight of 340.55 g/mol, XLogP of 5.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol is sourced from PubChem (CID 58100326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).