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

C52H64N2O12 — CID 5138181

About but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 5138181) has the molecular formula C52H64N2O12 and a molecular weight of 909.09 g/mol. Its IUPAC name is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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: 5138181
• Molecular Formula: C52H64N2O12
• Molecular Weight: 909.09 g/mol
• Exact Mass: 908.45
• IUPAC Name: but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(OC)c(C=O)c5)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C52H64N2O12/c1-7-9-25-60-50(58)54(31-34-16-19-45-46(26-34)62-33-61-45)47-30-42(53-66-51(3,4)5)40-28-35(14-10-12-22-55)39(15-11-13-23-56)48-41-29-38(64-37-17-20-43(59-6)36(27-37)32-57)18-21-44(41)65-52(47,49(40)48)63-24-8-2/h7-8,16-21,26-29,32,35,39,47-49,55-56H,1-2,9-15,22-25,30-31,33H2,3-6H3
• InChIKey: ZHHNZSQVIYKREE-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 164.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.09
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate (CID 5138181) is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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(=NOC(C)(C)C)C2=CC(CCCCO)C(CCCCO)C3c4cc(Oc5ccc(OC)c(C=O)c5)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 ZHHNZSQVIYKREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N2O12/c1-7-9-25-60-50(58)54(31-34-16-19-45-46(26-34)62-33-61-45)47-30-42(53-66-51(3,4)5)40-28-35(14-10-12-22-55)39(15-11-13-23-56)48-41-29-38(64-37-17-20-43(59-6)36(27-37)32-57)18-21-44(41)65-52(47,49(40)48)63-24-8-2/h7-8,16-21,26-29,32,35,39,47-49,55-56H,1-2,9-15,22-25,30-31,33H2,3-6H3.

What are the key properties of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 909.09 g/mol, XLogP of 9.68, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 5138181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).