but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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

C42H56N2O8 — CID 6631553

About but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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 6631553) has the molecular formula C42H56N2O8 and a molecular weight of 716.92 g/mol. Its IUPAC name is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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: 6631553
• Molecular Formula: C42H56N2O8
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.40
• IUPAC Name: but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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)[C@H]1CC(=NOC)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/C42H56N2O8/c1-7-9-23-49-41(47)44(5)38-27-36(43-48-6)34-25-30(14-10-12-20-45)33(15-11-13-21-46)39-35-26-32(51-31-17-16-28(3)29(4)24-31)18-19-37(35)52-42(38,40(34)39)50-22-8-2/h7-8,16-19,24-26,30,33,38-40,45-46H,1-2,9-15,20-23,27H2,3-6H3/t30-,33+,38-,39+,40+,42+/m0/s1
• InChIKey: LZADWHBLHOCTQL-CSDBNENQSA-N
• XLogP: 8.00
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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 6631553) is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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)[C@H]1CC(=NOC)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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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 LZADWHBLHOCTQL-CSDBNENQSA-N. The full InChI is InChI=1S/C42H56N2O8/c1-7-9-23-49-41(47)44(5)38-27-36(43-48-6)34-25-30(14-10-12-20-45)33(15-11-13-21-46)39-35-26-32(51-31-17-16-28(3)29(4)24-31)18-19-37(35)52-42(38,40(34)39)50-22-8-2/h7-8,16-19,24-26,30,33,38-40,45-46H,1-2,9-15,20-23,27H2,3-6H3/t30-,33+,38-,39+,40+,42+/m0/s1.

What are the key properties of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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 716.92 g/mol, XLogP of 8.00, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-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 6631553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).