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

C45H61N3O8 — CID 6631681

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

[(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-4-yl] N-benzylcarbamate (PubChem CID 6631681) has the molecular formula C45H61N3O8 and a molecular weight of 772.00 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-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-methoxyimino-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: 6631681
• Molecular Formula: C45H61N3O8
• Molecular Weight: 772.00 g/mol
• Exact Mass: 771.45
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-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@@H]1N(C)C(=O)CCC1CCCC1)[C@H]32
• InChI: InChI=1S/C45H61N3O8/c1-4-26-54-45-40(48(2)41(51)23-20-31-14-8-9-15-31)29-38(47-53-3)36-27-33(18-10-12-24-49)35(19-11-13-25-50)42(43(36)45)37-28-34(21-22-39(37)56-45)55-44(52)46-30-32-16-6-5-7-17-32/h4-7,16-17,21-22,27-28,31,33,35,40,42-43,49-50H,1,8-15,18-20,23-26,29-30H2,2-3H3,(H,46,52)/t33-,35+,40-,42+,43+,45+/m0/s1
• InChIKey: VEONIBLEHUIKRS-LPRCCNTMSA-N
• XLogP: 7.67
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.00
LogP ≤ 5	7.67
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-methoxyimino-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-methoxyimino-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 6631681) is [(1S,9S,10S,15R,16R,17S)-10-[3-cyclopentylpropanoyl(methyl)amino]-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-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-methoxyimino-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-methoxyimino-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@@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-methoxyimino-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 VEONIBLEHUIKRS-LPRCCNTMSA-N. The full InChI is InChI=1S/C45H61N3O8/c1-4-26-54-45-40(48(2)41(51)23-20-31-14-8-9-15-31)29-38(47-53-3)36-27-33(18-10-12-24-49)35(19-11-13-25-50)42(43(36)45)37-28-34(21-22-39(37)56-45)55-44(52)46-30-32-16-6-5-7-17-32/h4-7,16-17,21-22,27-28,31,33,35,40,42-43,49-50H,1,8-15,18-20,23-26,29-30H2,2-3H3,(H,46,52)/t33-,35+,40-,42+,43+,45+/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-methoxyimino-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-methoxyimino-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 772.00 g/mol, XLogP of 7.67, 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-methoxyimino-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 6631681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).