but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate

C54H64N2O9 — CID 6632560

About but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate

but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 6632560) has the molecular formula C54H64N2O9 and a molecular weight of 885.11 g/mol. Its IUPAC name is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 6632560
• Molecular Formula: C54H64N2O9
• Molecular Weight: 885.11 g/mol
• Exact Mass: 884.46
• IUPAC Name: but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCCOC(=O)N(Cc1cccc2ccccc12)[C@H]1CC(=NOC(C)(C)C)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(Oc5cccc(C=O)c5)ccc4O[C@@]1(OCC=C)[C@H]23
• InChI: InChI=1S/C54H64N2O9/c1-6-8-30-61-52(60)56(35-40-21-16-20-38-18-9-10-23-43(38)40)49-34-47(55-65-53(3,4)5)45-32-39(19-11-13-27-57)44(24-12-14-28-58)50-46-33-42(63-41-22-15-17-37(31-41)36-59)25-26-48(46)64-54(49,51(45)50)62-29-7-2/h6-7,9-10,15-18,20-23,25-26,31-33,36,39,44,49-51,57-58H,1-2,8,11-14,19,24,27-30,34-35H2,3-5H3/t39-,44+,49-,50+,51+,54+/m0/s1
• InChIKey: AQTWCHGSFWAJDB-QUTFFSKCSA-N
• XLogP: 11.09
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.11
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate (CID 6632560) is but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate.

What is the SMILES notation for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate?

The canonical SMILES for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate is C=CCCOC(=O)N(Cc1cccc2ccccc12)[C@H]1CC(=NOC(C)(C)C)C2=C[C@H](CCCCO)[C@@H](CCCCO)[C@@H]3c4cc(Oc5cccc(C=O)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-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is AQTWCHGSFWAJDB-QUTFFSKCSA-N. The full InChI is InChI=1S/C54H64N2O9/c1-6-8-30-61-52(60)56(35-40-21-16-20-38-18-9-10-23-43(38)40)49-34-47(55-65-53(3,4)5)45-32-39(19-11-13-27-57)44(24-12-14-28-58)50-46-33-42(63-41-22-15-17-37(31-41)36-59)25-26-48(46)64-54(49,51(45)50)62-29-7-2/h6-7,9-10,15-18,20-23,25-26,31-33,36,39,44,49-51,57-58H,1-2,8,11-14,19,24,27-30,34-35H2,3-5H3/t39-,44+,49-,50+,51+,54+/m0/s1.

What are the key properties of but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate?

but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 885.11 g/mol, XLogP of 11.09, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 6632560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).