N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine

C31H42N4O5 — CID 18654149

About N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine

N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine (PubChem CID 18654149) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine.

Molecular Properties

• Compound Name: N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine
• PubChem CID: 18654149
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine
• SMILES: COc1ccc2c(c1)CCC1C2CC[C@]2(C)C(NCCCCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCC12
• InChI: InChI=1S/C31H42N4O5/c1-31-16-15-25-24-11-9-23(40-2)19-21(24)7-10-26(25)27(31)12-14-30(31)33-18-6-4-3-5-17-32-28-13-8-22(34(36)37)20-29(28)35(38)39/h8-9,11,13,19-20,25-27,30,32-33H,3-7,10,12,14-18H2,1-2H3/t25?,26?,27?,30?,31-/m0/s1
• InChIKey: NYDZLUJNGUOOCR-HMPIOLDBSA-N
• XLogP: 7.00
• TPSA: 119.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine?

The IUPAC name of N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine (CID 18654149) is N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine.

What is the SMILES notation for N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine?

The canonical SMILES for N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine is COc1ccc2c(c1)CCC1C2CC[C@]2(C)C(NCCCCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCC12.

What is the InChIKey of N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine?

The InChIKey is NYDZLUJNGUOOCR-HMPIOLDBSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-31-16-15-25-24-11-9-23(40-2)19-21(24)7-10-26(25)27(31)12-14-30(31)33-18-6-4-3-5-17-32-28-13-8-22(34(36)37)20-29(28)35(38)39/h8-9,11,13,19-20,25-27,30,32-33H,3-7,10,12,14-18H2,1-2H3/t25?,26?,27?,30?,31-/m0/s1.

What are the key properties of N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine?

N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine has a molecular weight of 550.70 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2,4-dinitrophenyl)-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine is sourced from PubChem (CID 18654149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).