17Alpha-17-hydroxy-3-oxoandrost-4-ene-17-carbonitrile

• CAS: 77881-13-1
• Catalog Number: ACM77881131
• Category: Steroidal Compounds
• Molecular Weight: 313.43
• Molecular Formula: C₂₀H₂₇NO₂
• Synonyms: EINECS 278-780-9, (17alpha)-17-Hydroxy-3-oxoandrost-4-ene-17-carbonitrile, 77881-13-1
• IUPAC Name: (8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
• Canonical SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#N)O)C
• InChI Key: JYCSLUASXDFIEL-QYLPRCTNSA-N
• EC Number: 278-780-9
• Exact Mass: 313.20400
• H-Bond Acceptor: 3
• H-Bond Donor: 1

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C20H27NO2.

What are the synonyms of the compound?

The synonyms of the compound are (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile, 38394-98-8, and SCHEMBL11062192.

What is the molecular weight of the compound?

The molecular weight of the compound is 313.4 g/mol.

What is the IUPAC name of the compound?

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

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C20H27NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h11,15-17,23H,3-10H2,1-2H3/t15-,16+,17+,18+,19+,20-/m1/s1.

What is the InChIKey of the compound?

The InChIKey of the compound is JYCSLUASXDFIEL-MPRNQXESSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C#N)O)C.

What is the isomeric SMILES of the compound?

The isomeric SMILES of the compound is C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#N)O)C.

How many hydrogen bond donor counts does the compound have?

The compound has 1 hydrogen bond donor count.

How many hydrogen bond acceptor counts does the compound have?

The compound has 3 hydrogen bond acceptor counts.