4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate

C37H44N2O18 — CID 44634052

About 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate

4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate (PubChem CID 44634052) has the molecular formula C37H44N2O18 and a molecular weight of 804.75 g/mol. Its IUPAC name is 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate
• PubChem CID: 44634052
• Molecular Formula: C37H44N2O18
• Molecular Weight: 804.75 g/mol
• Exact Mass: 804.26
• IUPAC Name: 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate
• SMILES: C[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)Oc4cc(C(=O)OCCCCO[N+](=O)[O-])cc(O)c4O)[C@@]3(C)C[C@H](O)[C@@H]12
• InChI: InChI=1S/C37H44N2O18/c1-35-11-9-23(40)18-22(35)7-8-24-25-10-12-37(36(25,2)19-27(42)31(24)35,57-30(44)6-5-15-55-39(50)51)29(43)20-53-34(47)56-28-17-21(16-26(41)32(28)45)33(46)52-13-3-4-14-54-38(48)49/h9,11,16-18,24-25,27,31,41-42,45H,3-8,10,12-15,19-20H2,1-2H3/t24?,25?,27-,31+,35-,36-,37-/m0/s1
• InChIKey: VSXRMPNJNXKFSM-LIOASUQNSA-N
• XLogP: 3.88
• TPSA: 287.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.75
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate?

The IUPAC name of 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate (CID 44634052) is 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate.

What is the SMILES notation for 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate?

The canonical SMILES for 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate is C[C@]12C=CC(=O)C=C1CCC1C3CC[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)Oc4cc(C(=O)OCCCCO[N+](=O)[O-])cc(O)c4O)[C@@]3(C)C[C@H](O)[C@@H]12.

What is the InChIKey of 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate?

The InChIKey is VSXRMPNJNXKFSM-LIOASUQNSA-N. The full InChI is InChI=1S/C37H44N2O18/c1-35-11-9-23(40)18-22(35)7-8-24-25-10-12-37(36(25,2)19-27(42)31(24)35,57-30(44)6-5-15-55-39(50)51)29(43)20-53-34(47)56-28-17-21(16-26(41)32(28)45)33(46)52-13-3-4-14-54-38(48)49/h9,11,16-18,24-25,27,31,41-42,45H,3-8,10,12-15,19-20H2,1-2H3/t24?,25?,27-,31+,35-,36-,37-/m0/s1.

What are the key properties of 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate?

4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate has a molecular weight of 804.75 g/mol, XLogP of 3.88, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 3,4-dihydroxy-5-[2-[(9S,10R,11S,13S,17R)-11-hydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxybenzoate is sourced from PubChem (CID 44634052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).