[(3S,5R,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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

C29H47FN2O4 — CID 134883501

About [(3S,5R,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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 134883501) has the molecular formula C29H47FN2O4 and a molecular weight of 506.70 g/mol. Its IUPAC name is [(3S,5R,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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: 134883501
• Molecular Formula: C29H47FN2O4
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.35
• IUPAC Name: [(3S,5R,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C/C(=N\[N+](=O)[O-])[C@@]2(F)C1
• InChI: InChI=1S/C29H47FN2O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31-32(34)35)29(30)17-21(36-20(4)33)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-25H,7-17H2,1-6H3/b31-26+/t19?,21-,22-,23+,24-,25-,27+,28+,29-/m0/s1
• InChIKey: OKQHOVJPRJMWDF-ZGVWHNDCSA-N
• XLogP: 7.37
• TPSA: 81.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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 134883501) is [(3S,5R,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C/C(=N\[N+](=O)[O-])[C@@]2(F)C1.

What is the InChIKey of [(3S,5R,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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 OKQHOVJPRJMWDF-ZGVWHNDCSA-N. The full InChI is InChI=1S/C29H47FN2O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31-32(34)35)29(30)17-21(36-20(4)33)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-25H,7-17H2,1-6H3/b31-26+/t19?,21-,22-,23+,24-,25-,27+,28+,29-/m0/s1.

What are the key properties of [(3S,5R,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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 506.70 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,6E,8S,9S,10R,13R,14S,17R)-5-fluoro-10,13-dimethyl-17-(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 134883501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).