but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

C51H61N3O13 — CID 5148631

About but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate

but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (PubChem CID 5148631) has the molecular formula C51H61N3O13 and a molecular weight of 924.06 g/mol. Its IUPAC name is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• PubChem CID: 5148631
• Molecular Formula: C51H61N3O13
• Molecular Weight: 924.06 g/mol
• Exact Mass: 923.42
• IUPAC Name: but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
• SMILES: C=CCCOC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=NOC2CCCCO2)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5cccc([N+](=O)[O-])c5)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C51H61N3O13/c1-3-5-25-61-50(57)53(32-34-18-20-44-45(27-34)63-33-62-44)46-31-42(52-67-47-17-8-11-26-60-47)40-28-35(13-6-9-22-55)39(16-7-10-23-56)48-41-30-38(65-37-15-12-14-36(29-37)54(58)59)19-21-43(41)66-51(46,49(40)48)64-24-4-2/h3-4,12,14-15,18-21,27-30,35,39,46-49,55-56H,1-2,5-11,13,16-17,22-26,31-33H2
• InChIKey: VUTTZQXFMBHTJT-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 190.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.06
LogP ≤ 5	9.49
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': '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-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The IUPAC name of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 5148631) is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate.

What is the SMILES notation for but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The canonical SMILES for but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is C=CCCOC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(=NOC2CCCCO2)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5cccc([N+](=O)[O-])c5)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

The InChIKey is VUTTZQXFMBHTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61N3O13/c1-3-5-25-61-50(57)53(32-34-18-20-44-45(27-34)63-33-62-44)46-31-42(52-67-47-17-8-11-26-60-47)40-28-35(13-6-9-22-55)39(16-7-10-23-56)48-41-30-38(65-37-15-12-14-36(29-37)54(58)59)19-21-43(41)66-51(46,49(40)48)64-24-4-2/h3-4,12,14-15,18-21,27-30,35,39,46-49,55-56H,1-2,5-11,13,16-17,22-26,31-33H2.

What are the key properties of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate?

but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate has a molecular weight of 924.06 g/mol, XLogP of 9.49, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate is sourced from PubChem (CID 5148631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).