[(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate

C41H50N4O12 — CID 22212721

About [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate

[(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate (PubChem CID 22212721) has the molecular formula C41H50N4O12 and a molecular weight of 790.87 g/mol. Its IUPAC name is [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate
• PubChem CID: 22212721
• Molecular Formula: C41H50N4O12
• Molecular Weight: 790.87 g/mol
• Exact Mass: 790.34
• IUPAC Name: [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate
• SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C41H50N4O12/c1-24(23-56-38(46)26-16-29(42(48)49)21-30(17-26)43(50)51)6-5-7-25(2)35-10-11-36-34-9-8-28-20-33(12-14-40(28,3)37(34)13-15-41(35,36)4)57-39(47)27-18-31(44(52)53)22-32(19-27)45(54)55/h8,16-19,21-22,24-25,33-37H,5-7,9-15,20,23H2,1-4H3/t24?,25-,33?,34+,35-,36+,37+,40+,41-/m1/s1
• InChIKey: NYIKUHFYLOVPNT-NZIXWQATSA-N
• XLogP: 9.72
• TPSA: 225.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.87
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate?

The IUPAC name of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate (CID 22212721) is [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate.

What is the SMILES notation for [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate?

The canonical SMILES for [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate is CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate?

The InChIKey is NYIKUHFYLOVPNT-NZIXWQATSA-N. The full InChI is InChI=1S/C41H50N4O12/c1-24(23-56-38(46)26-16-29(42(48)49)21-30(17-26)43(50)51)6-5-7-25(2)35-10-11-36-34-9-8-28-20-33(12-14-40(28,3)37(34)13-15-41(35,36)4)57-39(47)27-18-31(44(52)53)22-32(19-27)45(54)55/h8,16-19,21-22,24-25,33-37H,5-7,9-15,20,23H2,1-4H3/t24?,25-,33?,34+,35-,36+,37+,40+,41-/m1/s1.

What are the key properties of [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate?

[(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate has a molecular weight of 790.87 g/mol, XLogP of 9.72, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-(3,5-dinitrobenzoyl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 22212721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).