4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate

C35H48N2O13 — CID 59189987

About 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate

4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate (PubChem CID 59189987) has the molecular formula C35H48N2O13 and a molecular weight of 704.77 g/mol. Its IUPAC name is 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate
• PubChem CID: 59189987
• Molecular Formula: C35H48N2O13
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.32
• IUPAC Name: 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)C2(C(=O)COC(=O)CC(NC(C)=O)C(=O)OCCCCO[N+](=O)[O-])O1
• InChI: InChI=1S/C35H48N2O13/c1-5-8-30-49-28-16-24-23-10-9-21-15-22(39)11-12-33(21,3)31(23)26(40)18-34(24,4)35(28,50-30)27(41)19-47-29(42)17-25(36-20(2)38)32(43)46-13-6-7-14-48-37(44)45/h11-12,15,23-26,28,30-31,40H,5-10,13-14,16-19H2,1-4H3,(H,36,38)/t23-,24-,25?,26-,28+,30?,31+,33-,34-,35?/m0/s1
• InChIKey: ZKFJMDCMTPKHPW-HUDBNIBTSA-N
• XLogP: 2.69
• TPSA: 206.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate?

The IUPAC name of 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate (CID 59189987) is 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate.

What is the SMILES notation for 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate?

The canonical SMILES for 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)C2(C(=O)COC(=O)CC(NC(C)=O)C(=O)OCCCCO[N+](=O)[O-])O1.

What is the InChIKey of 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate?

The InChIKey is ZKFJMDCMTPKHPW-HUDBNIBTSA-N. The full InChI is InChI=1S/C35H48N2O13/c1-5-8-30-49-28-16-24-23-10-9-21-15-22(39)11-12-33(21,3)31(23)26(40)18-34(24,4)35(28,50-30)27(41)19-47-29(42)17-25(36-20(2)38)32(43)46-13-6-7-14-48-37(44)45/h11-12,15,23-26,28,30-31,40H,5-10,13-14,16-19H2,1-4H3,(H,36,38)/t23-,24-,25?,26-,28+,30?,31+,33-,34-,35?/m0/s1.

What are the key properties of 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate?

4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate has a molecular weight of 704.77 g/mol, XLogP of 2.69, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(1S,2S,4R,9S,11S,12S,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-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate is sourced from PubChem (CID 59189987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).