4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

C38H46N2O17 — CID 123492515

About 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (PubChem CID 123492515) has the molecular formula C38H46N2O17 and a molecular weight of 802.78 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• PubChem CID: 123492515
• Molecular Formula: C38H46N2O17
• Molecular Weight: 802.78 g/mol
• Exact Mass: 802.28
• IUPAC Name: 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])CCC2C3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C38H46N2O17/c1-36-14-12-25(41)20-24(36)9-10-26-27-13-15-38(37(27,2)21-28(42)33(26)36,57-32(44)7-6-18-55-40(49)50)31(43)22-53-35(46)56-29-11-8-23(19-30(29)51-3)34(45)52-16-4-5-17-54-39(47)48/h8-9,11-12,14,19,26-28,33,42H,4-7,10,13,15-18,20-22H2,1-3H3/t26?,27?,28-,33+,36-,37-,38-/m0/s1
• InChIKey: YCDRLLWAJVBRHB-ZZNQFIDDSA-N
• XLogP: 4.47
• TPSA: 256.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.78
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The IUPAC name of 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (CID 123492515) is 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

What is the SMILES notation for 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The canonical SMILES for 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])CCC2C3CC=C4CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The InChIKey is YCDRLLWAJVBRHB-ZZNQFIDDSA-N. The full InChI is InChI=1S/C38H46N2O17/c1-36-14-12-25(41)20-24(36)9-10-26-27-13-15-38(37(27,2)21-28(42)33(26)36,57-32(44)7-6-18-55-40(49)50)31(43)22-53-35(46)56-29-11-8-23(19-30(29)51-3)34(45)52-16-4-5-17-54-39(47)48/h8-9,11-12,14,19,26-28,33,42H,4-7,10,13,15-18,20-22H2,1-3H3/t26?,27?,28-,33+,36-,37-,38-/m0/s1.

What are the key properties of 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate has a molecular weight of 802.78 g/mol, XLogP of 4.47, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 4-[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-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is sourced from PubChem (CID 123492515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).