[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate

C48H67N3O8 — CID 6629402

About [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate (PubChem CID 6629402) has the molecular formula C48H67N3O8 and a molecular weight of 814.08 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate
• PubChem CID: 6629402
• Molecular Formula: C48H67N3O8
• Molecular Weight: 814.08 g/mol
• Exact Mass: 813.49
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C48H67N3O8/c1-6-28-56-48-42(51(5)43(54)25-22-33-16-10-11-17-33)31-40(50-59-47(2,3)4)38-29-35(20-12-14-26-52)37(21-13-15-27-53)44(45(38)48)39-30-36(23-24-41(39)58-48)57-46(55)49-32-34-18-8-7-9-19-34/h6-9,18-19,23-24,29-30,33,35,37,42,44-45,52-53H,1,10-17,20-22,25-28,31-32H2,2-5H3,(H,49,55)/t35-,37+,42-,44+,45+,48+/m0/s1
• InChIKey: QYMJNWVNZBHHAD-CEXNOGQYSA-N
• XLogP: 8.84
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.08
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
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 [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate (CID 6629402) is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)C(=O)CCC1CCCC1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate?

The InChIKey is QYMJNWVNZBHHAD-CEXNOGQYSA-N. The full InChI is InChI=1S/C48H67N3O8/c1-6-28-56-48-42(51(5)43(54)25-22-33-16-10-11-17-33)31-40(50-59-47(2,3)4)38-29-35(20-12-14-26-52)37(21-13-15-27-53)44(45(38)48)39-30-36(23-24-41(39)58-48)57-46(55)49-32-34-18-8-7-9-19-34/h6-9,18-19,23-24,29-30,33,35,37,42,44-45,52-53H,1,10-17,20-22,25-28,31-32H2,2-5H3,(H,49,55)/t35-,37+,42-,44+,45+,48+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate?

[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate has a molecular weight of 814.08 g/mol, XLogP of 8.84, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate is sourced from PubChem (CID 6629402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).