but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate

C43H56N4O11 — CID 4010003

About but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate

but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate (PubChem CID 4010003) has the molecular formula C43H56N4O11 and a molecular weight of 804.94 g/mol. Its IUPAC name is but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate
• PubChem CID: 4010003
• Molecular Formula: C43H56N4O11
• Molecular Weight: 804.94 g/mol
• Exact Mass: 804.39
• IUPAC Name: but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate
• SMILES: C=CCCOC(=O)N(C)C1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=CC(CCCCO)C(CCCCO)C3c4cc(OC(=O)NCC)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C43H56N4O11/c1-5-8-24-54-42(51)46(4)38-27-36(45-56-28-29-15-17-31(18-16-29)47(52)53)34-25-30(13-9-11-21-48)33(14-10-12-22-49)39-35-26-32(57-41(50)44-7-3)19-20-37(35)58-43(38,40(34)39)55-23-6-2/h5-6,15-20,25-26,30,33,38-40,48-49H,1-2,7-14,21-24,27-28H2,3-4H3,(H,44,50)
• InChIKey: SIYOVXSJMPKTOT-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 191.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.94
LogP ≤ 5	7.18
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-[4-(ethylcarbamoyloxy)-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-methylcarbamate?

The IUPAC name of but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate (CID 4010003) is but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate.

What is the SMILES notation for but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate?

The canonical SMILES for but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate is C=CCCOC(=O)N(C)C1CC(=NOCc2ccc([N+](=O)[O-])cc2)C2=CC(CCCCO)C(CCCCO)C3c4cc(OC(=O)NCC)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate?

The InChIKey is SIYOVXSJMPKTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N4O11/c1-5-8-24-54-42(51)46(4)38-27-36(45-56-28-29-15-17-31(18-16-29)47(52)53)34-25-30(13-9-11-21-48)33(14-10-12-22-49)39-35-26-32(57-41(50)44-7-3)19-20-37(35)58-43(38,40(34)39)55-23-6-2/h5-6,15-20,25-26,30,33,38-40,48-49H,1-2,7-14,21-24,27-28H2,3-4H3,(H,44,50).

What are the key properties of but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate?

but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate has a molecular weight of 804.94 g/mol, XLogP of 7.18, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[4-(ethylcarbamoyloxy)-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-methylcarbamate is sourced from PubChem (CID 4010003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).