but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C50H62N4O11 — CID 6630137

About but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (PubChem CID 6630137) has the molecular formula C50H62N4O11 and a molecular weight of 895.06 g/mol. Its IUPAC name is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• PubChem CID: 6630137
• Molecular Formula: C50H62N4O11
• Molecular Weight: 895.06 g/mol
• Exact Mass: 894.44
• IUPAC Name: but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• SMILES: C=CCCOC(=O)N(CCC)[C@H]1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(OC(=O)NCc5ccccc5)ccc4O[C@@]1(OCC=C)[C@H]23
• InChI: InChI=1S/C50H62N4O11/c1-4-7-29-61-49(58)53(25-5-2)45-32-43(52-63-34-36-19-21-38(22-20-36)54(59)60)41-30-37(17-11-13-26-55)40(18-12-14-27-56)46-42-31-39(64-48(57)51-33-35-15-9-8-10-16-35)23-24-44(42)65-50(45,47(41)46)62-28-6-3/h4,6,8-10,15-16,19-24,30-31,37,40,45-47,55-56H,1,3,5,7,11-14,17-18,25-29,32-34H2,2H3,(H,51,57)/t37-,40+,45-,46+,47+,50+/m0/s1
• InChIKey: PZGGKVUYIPGGJX-GCCYVNHBSA-N
• XLogP: 9.14
• TPSA: 191.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.06
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The IUPAC name of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (CID 6630137) is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

What is the SMILES notation for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The canonical SMILES for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is C=CCCOC(=O)N(CCC)[C@H]1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(OC(=O)NCc5ccccc5)ccc4O[C@@]1(OCC=C)[C@H]23.

What is the InChIKey of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The InChIKey is PZGGKVUYIPGGJX-GCCYVNHBSA-N. The full InChI is InChI=1S/C50H62N4O11/c1-4-7-29-61-49(58)53(25-5-2)45-32-43(52-63-34-36-19-21-38(22-20-36)54(59)60)41-30-37(17-11-13-26-55)40(18-12-14-27-56)46-42-31-39(64-48(57)51-33-35-15-9-8-10-16-35)23-24-44(42)65-50(45,47(41)46)62-28-6-3/h4,6,8-10,15-16,19-24,30-31,37,40,45-47,55-56H,1,3,5,7,11-14,17-18,25-29,32-34H2,2H3,(H,51,57)/t37-,40+,45-,46+,47+,50+/m0/s1.

What are the key properties of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate has a molecular weight of 895.06 g/mol, XLogP of 9.14, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is sourced from PubChem (CID 6630137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).