1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

C22H30N2O3 — CID 155062347

About 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (PubChem CID 155062347) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
• PubChem CID: 155062347
• Molecular Formula: C22H30N2O3
• Molecular Weight: 370.49 g/mol
• Exact Mass: 370.23
• IUPAC Name: 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
• SMILES: C/N=C1\C=CC2(C)C(=C1)CCC1C2C(C)C[C@]2(N=O)C(C(=O)CO)CCC12
• InChI: InChI=1S/C22H30N2O3/c1-13-11-22(24-27)17(6-7-18(22)19(26)12-25)16-5-4-14-10-15(23-3)8-9-21(14,2)20(13)16/h8-10,13,16-18,20,25H,4-7,11-12H2,1-3H3/b23-15+/t13?,16?,17?,18?,20?,21?,22-/m1/s1
• InChIKey: GRFYEJQDBXKBNM-LVJSNBOFSA-N
• XLogP: 3.72
• TPSA: 79.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (CID 155062347) is 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is C/N=C1\C=CC2(C)C(=C1)CCC1C2C(C)C[C@]2(N=O)C(C(=O)CO)CCC12.

What is the InChIKey of 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?

The InChIKey is GRFYEJQDBXKBNM-LVJSNBOFSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-13-11-22(24-27)17(6-7-18(22)19(26)12-25)16-5-4-14-10-15(23-3)8-9-21(14,2)20(13)16/h8-10,13,16-18,20,25H,4-7,11-12H2,1-3H3/b23-15+/t13?,16?,17?,18?,20?,21?,22-/m1/s1.

What are the key properties of 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?

1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone has a molecular weight of 370.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(13R)-10,11-dimethyl-3-methylimino-13-nitroso-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is sourced from PubChem (CID 155062347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).