[(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C31H50N2O6 — CID 11944700

About [(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11944700) has the molecular formula C31H50N2O6 and a molecular weight of 546.75 g/mol. Its IUPAC name is [(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 11944700
• Molecular Formula: C31H50N2O6
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.37
• IUPAC Name: [(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@H]3C/C(=N/[N+](=O)[O-])[C@@]2(OC(C)=O)C1
• InChI: InChI=1S/C31H50N2O6/c1-19(2)9-8-10-20(3)25-11-12-26-24-17-28(32-33(36)37)31(39-22(5)35)18-23(38-21(4)34)13-16-30(31,7)27(24)14-15-29(25,26)6/h19-20,23-27H,8-18H2,1-7H3/b32-28-/t20-,23+,24-,25-,26-,27-,29-,30-,31+/m1/s1
• InChIKey: PMFQLCQRVSRIAV-NMOUBPGGSA-N
• XLogP: 6.97
• TPSA: 108.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11944700) is [(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@H]3C/C(=N/[N+](=O)[O-])[C@@]2(OC(C)=O)C1.

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

The InChIKey is PMFQLCQRVSRIAV-NMOUBPGGSA-N. The full InChI is InChI=1S/C31H50N2O6/c1-19(2)9-8-10-20(3)25-11-12-26-24-17-28(32-33(36)37)31(39-22(5)35)18-23(38-21(4)34)13-16-30(31,7)27(24)14-15-29(25,26)6/h19-20,23-27H,8-18H2,1-7H3/b32-28-/t20-,23+,24-,25-,26-,27-,29-,30-,31+/m1/s1.

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

[(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 546.75 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,6Z,8R,9R,10R,13R,14R,17R)-5-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitroimino-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11944700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).