(8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

C23H29NO — CID 87568244

About (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile

(8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 87568244) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
• PubChem CID: 87568244
• Molecular Formula: C23H29NO
• Molecular Weight: 335.49 g/mol
• Exact Mass: 335.22
• IUPAC Name: (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
• SMILES: C=C1C(=C)[C@](C)(C#N)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]12
• InChI: InChI=1S/C23H29NO/c1-14-15(2)23(5,13-24)22(4)11-9-19-18(20(14)22)7-6-16-12-17(25)8-10-21(16,19)3/h12,18-20H,1-2,6-11H2,3-5H3/t18-,19+,20+,21+,22+,23+/m1/s1
• InChIKey: GGSRGOIZNVGPHH-KOORYGTMSA-N
• XLogP: 5.38
• TPSA: 40.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	335.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?

The IUPAC name of (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 87568244) is (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile.

What is the SMILES notation for (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?

The canonical SMILES for (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is C=C1C(=C)[C@](C)(C#N)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]12.

What is the InChIKey of (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?

The InChIKey is GGSRGOIZNVGPHH-KOORYGTMSA-N. The full InChI is InChI=1S/C23H29NO/c1-14-15(2)23(5,13-24)22(4)11-9-19-18(20(14)22)7-6-16-12-17(25)8-10-21(16,19)3/h12,18-20H,1-2,6-11H2,3-5H3/t18-,19+,20+,21+,22+,23+/m1/s1.

What are the key properties of (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile?

(8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 335.49 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 87568244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).