(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile

C22H29NO — CID 91223735

About (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile (PubChem CID 91223735) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile
• PubChem CID: 91223735
• Molecular Formula: C22H29NO
• Molecular Weight: 323.48 g/mol
• Exact Mass: 323.22
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C5(CC5)C[C@@]43C)[C@@H]1CC[C@@H]2C#N
• InChI: InChI=1S/C22H29NO/c1-20-8-7-18-16(17(20)6-4-15(20)12-23)5-3-14-11-19(24)22(9-10-22)13-21(14,18)2/h11,15-18H,3-10,13H2,1-2H3/t15-,16+,17+,18+,20-,21+/m1/s1
• InChIKey: UJMDUFYTCLRZDR-QPNVGHEYSA-N
• XLogP: 5.05
• TPSA: 40.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile?

The IUPAC name of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile (CID 91223735) is (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile.

What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile?

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C5(CC5)C[C@@]43C)[C@@H]1CC[C@@H]2C#N.

What is the InChIKey of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile?

The InChIKey is UJMDUFYTCLRZDR-QPNVGHEYSA-N. The full InChI is InChI=1S/C22H29NO/c1-20-8-7-18-16(17(20)6-4-15(20)12-23)5-3-14-11-19(24)22(9-10-22)13-21(14,18)2/h11,15-18H,3-10,13H2,1-2H3/t15-,16+,17+,18+,20-,21+/m1/s1.

What are the key properties of (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile?

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile has a molecular weight of 323.48 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxospiro[6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-carbonitrile is sourced from PubChem (CID 91223735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).