6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile

C26H35NO2 — CID 11509423

About 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile

6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile (PubChem CID 11509423) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile.

Molecular Properties

• Compound Name: 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile
• PubChem CID: 11509423
• Molecular Formula: C26H35NO2
• Molecular Weight: 393.57 g/mol
• Exact Mass: 393.27
• IUPAC Name: 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile
• SMILES: C=C[C@@]12CCc3cc(O)ccc3C1[C@@H](CCCCCC#N)C[C@@]1(C)C2CC[C@@H]1O
• InChI: InChI=1S/C26H35NO2/c1-3-26-14-13-18-16-20(28)9-10-21(18)24(26)19(8-6-4-5-7-15-27)17-25(2)22(26)11-12-23(25)29/h3,9-10,16,19,22-24,28-29H,1,4-8,11-14,17H2,2H3/t19-,22?,23-,24?,25-,26-/m0/s1
• InChIKey: OWYSPVSFLROLKX-LHLMVXSNSA-N
• XLogP: 5.87
• TPSA: 64.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.57
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile?

The IUPAC name of 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile (CID 11509423) is 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile.

What is the SMILES notation for 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile?

The canonical SMILES for 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile is C=C[C@@]12CCc3cc(O)ccc3C1[C@@H](CCCCCC#N)C[C@@]1(C)C2CC[C@@H]1O.

What is the InChIKey of 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile?

The InChIKey is OWYSPVSFLROLKX-LHLMVXSNSA-N. The full InChI is InChI=1S/C26H35NO2/c1-3-26-14-13-18-16-20(28)9-10-21(18)24(26)19(8-6-4-5-7-15-27)17-25(2)22(26)11-12-23(25)29/h3,9-10,16,19,22-24,28-29H,1,4-8,11-14,17H2,2H3/t19-,22?,23-,24?,25-,26-/m0/s1.

What are the key properties of 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile?

6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile has a molecular weight of 393.57 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(8R,11S,13S,17S)-8-ethenyl-3,17-dihydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanenitrile is sourced from PubChem (CID 11509423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).