[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C31H41N3O14 — CID 44633643

About [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 44633643) has the molecular formula C31H41N3O14 and a molecular weight of 679.68 g/mol. Its IUPAC name is [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• PubChem CID: 44633643
• Molecular Formula: C31H41N3O14
• Molecular Weight: 679.68 g/mol
• Exact Mass: 679.26
• IUPAC Name: [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• SMILES: C[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)CNC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]12
• InChI: InChI=1S/C31H41N3O14/c1-29-11-9-20(35)15-19(29)7-8-21-22-10-12-31(30(22,2)16-23(36)28(21)29,48-26(39)6-4-14-47-34(43)44)24(37)18-45-27(40)17-32-25(38)5-3-13-46-33(41)42/h9,11,15,21-23,28,36H,3-8,10,12-14,16-18H2,1-2H3,(H,32,38)/t21?,22?,23-,28+,29-,30-,31-/m0/s1
• InChIKey: ZHKIQSIPOKQYSY-KHKUPTTBSA-N
• XLogP: 1.75
• TPSA: 240.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.68
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The IUPAC name of [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 44633643) is [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

What is the SMILES notation for [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The canonical SMILES for [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is C[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)CNC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@H]12.

What is the InChIKey of [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The InChIKey is ZHKIQSIPOKQYSY-KHKUPTTBSA-N. The full InChI is InChI=1S/C31H41N3O14/c1-29-11-9-20(35)15-19(29)7-8-21-22-10-12-31(30(22,2)16-23(36)28(21)29,48-26(39)6-4-14-47-34(43)44)24(37)18-45-27(40)17-32-25(38)5-3-13-46-33(41)42/h9,11,15,21-23,28,36H,3-8,10,12-14,16-18H2,1-2H3,(H,32,38)/t21?,22?,23-,28+,29-,30-,31-/m0/s1.

What are the key properties of [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 679.68 g/mol, XLogP of 1.75, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-[2-[2-(4-nitrooxybutanoylamino)acetyl]oxyacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 44633643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).