10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile

C30H47NO2 — CID 20743364

About 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile

10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile (PubChem CID 20743364) has the molecular formula C30H47NO2 and a molecular weight of 453.71 g/mol. Its IUPAC name is 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile.

Molecular Properties

• Compound Name: 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile
• PubChem CID: 20743364
• Molecular Formula: C30H47NO2
• Molecular Weight: 453.71 g/mol
• Exact Mass: 453.36
• IUPAC Name: 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile
• SMILES: C[C@]12CCC(=O)C=C1C[C@@H](CCCCCCCCCC#N)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
• InChI: InChI=1S/C30H47NO2/c1-28-16-13-24(32)21-23(28)20-22(12-10-8-6-4-5-7-9-11-19-31)27-25(28)14-17-29(2)26(27)15-18-30(29,3)33/h21-22,25-27,33H,4-18,20H2,1-3H3/t22-,25+,26+,27-,28+,29+,30+/m1/s1
• InChIKey: GHRFWUQXEQHFPE-XWLSUPBLSA-N
• XLogP: 7.53
• TPSA: 61.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.71
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile?

The IUPAC name of 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile (CID 20743364) is 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile.

What is the SMILES notation for 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile?

The canonical SMILES for 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile is C[C@]12CCC(=O)C=C1C[C@@H](CCCCCCCCCC#N)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.

What is the InChIKey of 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile?

The InChIKey is GHRFWUQXEQHFPE-XWLSUPBLSA-N. The full InChI is InChI=1S/C30H47NO2/c1-28-16-13-24(32)21-23(28)20-22(12-10-8-6-4-5-7-9-11-19-31)27-25(28)14-17-29(2)26(27)15-18-30(29,3)33/h21-22,25-27,33H,4-18,20H2,1-3H3/t22-,25+,26+,27-,28+,29+,30+/m1/s1.

What are the key properties of 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile?

10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile has a molecular weight of 453.71 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]decanenitrile is sourced from PubChem (CID 20743364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).