3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C25H40N2O2 — CID 90920872

About 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 90920872) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 90920872
• Molecular Formula: C25H40N2O2
• Molecular Weight: 400.61 g/mol
• Exact Mass: 400.31
• IUPAC Name: 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC(=CCCCN)C1CCC2(C)C(C1)C(N=O)CC1C3CCC(=O)C3(C)CCC12
• InChI: InChI=1S/C25H40N2O2/c1-16(6-4-5-13-26)17-9-11-24(2)20-10-12-25(3)19(7-8-23(25)28)18(20)15-22(27-29)21(24)14-17/h6,17-22H,4-5,7-15,26H2,1-3H3
• InChIKey: IERFERPMTOQMDR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 72.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 90920872) is 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CC(=CCCCN)C1CCC2(C)C(C1)C(N=O)CC1C3CCC(=O)C3(C)CCC12.

What is the InChIKey of 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is IERFERPMTOQMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-16(6-4-5-13-26)17-9-11-24(2)20-10-12-25(3)19(7-8-23(25)28)18(20)15-22(27-29)21(24)14-17/h6,17-22H,4-5,7-15,26H2,1-3H3.

What are the key properties of 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?

3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 400.61 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-aminohex-2-en-2-yl)-10,13-dimethyl-6-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90920872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).