4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

C39H50N2O13 — CID 25258762

About 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (PubChem CID 25258762) has the molecular formula C39H50N2O13 and a molecular weight of 754.83 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• PubChem CID: 25258762
• Molecular Formula: C39H50N2O13
• Molecular Weight: 754.83 g/mol
• Exact Mass: 754.33
• IUPAC Name: 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• SMILES: CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@@]2(C(=O)COC(=O)Oc2ccc(CC(N)C(=O)OCCCCO[N+](=O)[O-])cc2)O1
• InChI: InChI=1S/C39H50N2O13/c1-4-7-33-53-32-20-28-27-13-10-24-19-25(42)14-15-37(24,2)34(27)30(43)21-38(28,3)39(32,54-33)31(44)22-50-36(46)52-26-11-8-23(9-12-26)18-29(40)35(45)49-16-5-6-17-51-41(47)48/h8-9,11-12,14-15,19,27-30,32-34,43H,4-7,10,13,16-18,20-22,40H2,1-3H3/t27?,28?,29?,30?,32-,33?,34?,37+,38+,39+/m1/s1
• InChIKey: SPVVBBBAOMYFQT-QOXNDWQRSA-N
• XLogP: 4.34
• TPSA: 213.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.83
LogP ≤ 5	4.34
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The IUPAC name of 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (CID 25258762) is 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.

What is the SMILES notation for 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The canonical SMILES for 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@@]2(C(=O)COC(=O)Oc2ccc(CC(N)C(=O)OCCCCO[N+](=O)[O-])cc2)O1.

What is the InChIKey of 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The InChIKey is SPVVBBBAOMYFQT-QOXNDWQRSA-N. The full InChI is InChI=1S/C39H50N2O13/c1-4-7-33-53-32-20-28-27-13-10-24-19-25(42)14-15-37(24,2)34(27)30(43)21-38(28,3)39(32,54-33)31(44)22-50-36(46)52-26-11-8-23(9-12-26)18-29(40)35(45)49-16-5-6-17-51-41(47)48/h8-9,11-12,14-15,19,27-30,32-34,43H,4-7,10,13,16-18,20-22,40H2,1-3H3/t27?,28?,29?,30?,32-,33?,34?,37+,38+,39+/m1/s1.

What are the key properties of 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate has a molecular weight of 754.83 g/mol, XLogP of 4.34, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is sourced from PubChem (CID 25258762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).