(8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

C26H34O — CID 174178337

About (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

(8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (PubChem CID 174178337) has the molecular formula C26H34O and a molecular weight of 362.56 g/mol. Its IUPAC name is (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
• PubChem CID: 174178337
• Molecular Formula: C26H34O
• Molecular Weight: 362.56 g/mol
• Exact Mass: 362.26
• IUPAC Name: (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
• SMILES: C#C[C@@]1(C)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C26H34O/c1-4-25(2)15-14-24-23-11-9-18-17-20(27-19-7-5-6-8-19)10-12-21(18)22(23)13-16-26(24,25)3/h1,10,12,17,19,22-24H,5-9,11,13-16H2,2-3H3/t22-,23-,24+,25+,26+/m1/s1
• InChIKey: OLLFLZAMVZTDFR-JMTTVTNBSA-N
• XLogP: 6.50
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.56
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (CID 174178337) is (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is C#C[C@@]1(C)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C.

What is the InChIKey of (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

The InChIKey is OLLFLZAMVZTDFR-JMTTVTNBSA-N. The full InChI is InChI=1S/C26H34O/c1-4-25(2)15-14-24-23-11-9-18-17-20(27-19-7-5-6-8-19)10-12-21(18)22(23)13-16-26(24,25)3/h1,10,12,17,19,22-24H,5-9,11,13-16H2,2-3H3/t22-,23-,24+,25+,26+/m1/s1.

What are the key properties of (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

(8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene has a molecular weight of 362.56 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 174178337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).