(5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine

C22H37NO — CID 91750578

About (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine

(5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine (PubChem CID 91750578) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine.

Molecular Properties

• Compound Name: (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
• PubChem CID: 91750578
• Molecular Formula: C22H37NO
• Molecular Weight: 331.54 g/mol
• Exact Mass: 331.29
• IUPAC Name: (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
• SMILES: CC[C@H]1CCC2C3CC[C@H]4CC(=NOC)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C22H37NO/c1-5-15-7-9-19-18-8-6-16-14-17(23-24-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h15-16,18-20H,5-14H2,1-4H3/t15-,16-,18?,19?,20?,21+,22-/m0/s1
• InChIKey: BPMVIIIFXZWLED-CQOVQRJPSA-N
• XLogP: 6.06
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.54
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine?

The IUPAC name of (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine (CID 91750578) is (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine.

What is the SMILES notation for (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine?

The canonical SMILES for (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine is CC[C@H]1CCC2C3CC[C@H]4CC(=NOC)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine?

The InChIKey is BPMVIIIFXZWLED-CQOVQRJPSA-N. The full InChI is InChI=1S/C22H37NO/c1-5-15-7-9-19-18-8-6-16-14-17(23-24-4)10-12-22(16,3)20(18)11-13-21(15,19)2/h15-16,18-20H,5-14H2,1-4H3/t15-,16-,18?,19?,20?,21+,22-/m0/s1.

What are the key properties of (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine?

(5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine has a molecular weight of 331.54 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 91750578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).