but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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

C53H66N2O11 — CID 6634890

About but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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 6634890) has the molecular formula C53H66N2O11 and a molecular weight of 907.11 g/mol. Its IUPAC name is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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: 6634890
• Molecular Formula: C53H66N2O11
• Molecular Weight: 907.11 g/mol
• Exact Mass: 906.47
• IUPAC Name: but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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)[C@H]1CC(=NOC2CCCCO2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(Oc5ccc(C)c(C)c5)ccc4O[C@@]1(OCC=C)[C@H]23
• InChI: InChI=1S/C53H66N2O11/c1-5-7-26-60-52(58)55(33-37-18-21-46-47(29-37)62-34-61-46)48-32-44(54-66-49-16-10-13-27-59-49)42-30-38(14-8-11-23-56)41(15-9-12-24-57)50-43-31-40(64-39-19-17-35(3)36(4)28-39)20-22-45(43)65-53(48,51(42)50)63-25-6-2/h5-6,17-22,28-31,38,41,48-51,56-57H,1-2,7-16,23-27,32-34H2,3-4H3/t38-,41+,48-,49?,50+,51+,53+/m0/s1
• InChIKey: GWKHUQWMQLOHNW-NJCUGDKSSA-N
• XLogP: 10.20
• TPSA: 146.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.11
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
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': '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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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 6634890) is but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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)[C@H]1CC(=NOC2CCCCO2)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(Oc5ccc(C)c(C)c5)ccc4O[C@@]1(OCC=C)[C@H]23.

What is the InChIKey of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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 GWKHUQWMQLOHNW-NJCUGDKSSA-N. The full InChI is InChI=1S/C53H66N2O11/c1-5-7-26-60-52(58)55(33-37-18-21-46-47(29-37)62-34-61-46)48-32-44(54-66-49-16-10-13-27-59-49)42-30-38(14-8-11-23-56)41(15-9-12-24-57)50-43-31-40(64-39-19-17-35(3)36(4)28-39)20-22-45(43)65-53(48,51(42)50)63-25-6-2/h5-6,17-22,28-31,38,41,48-51,56-57H,1-2,7-16,23-27,32-34H2,3-4H3/t38-,41+,48-,49?,50+,51+,53+/m0/s1.

What are the key properties of but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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 907.11 g/mol, XLogP of 10.20, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-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 6634890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).