2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

C29H33NO2 — CID 177277198

About 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile

2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (PubChem CID 177277198) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
• PubChem CID: 177277198
• Molecular Formula: C29H33NO2
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.25
• IUPAC Name: 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
• SMILES: C[C@]12C[C@H](c3ccc(C4CC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N
• InChI: InChI=1S/C29H33NO2/c1-28-17-25(20-6-4-19(5-7-20)18-2-3-18)27-23-11-9-22(31)16-21(23)8-10-24(27)26(28)12-13-29(28,32)14-15-30/h4-7,16,18,24-26,32H,2-3,8-14,17H2,1H3/t24-,25+,26-,28-,29+/m0/s1
• InChIKey: FMQYLMGJCRNEJW-QYQUYBGJSA-N
• XLogP: 6.11
• TPSA: 61.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?

The IUPAC name of 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile (CID 177277198) is 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile.

What is the SMILES notation for 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?

The canonical SMILES for 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is C[C@]12C[C@H](c3ccc(C4CC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N.

What is the InChIKey of 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?

The InChIKey is FMQYLMGJCRNEJW-QYQUYBGJSA-N. The full InChI is InChI=1S/C29H33NO2/c1-28-17-25(20-6-4-19(5-7-20)18-2-3-18)27-23-11-9-22(31)16-21(23)8-10-24(27)26(28)12-13-29(28,32)14-15-30/h4-7,16,18,24-26,32H,2-3,8-14,17H2,1H3/t24-,25+,26-,28-,29+/m0/s1.

What are the key properties of 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile?

2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile has a molecular weight of 427.59 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile is sourced from PubChem (CID 177277198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).