[(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(naphthalen-1-ylmethyl)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

C59H77N3O8 — CID 6635540

About [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(naphthalen-1-ylmethyl)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-[dodecanoyl(naphthalen-1-ylmethyl)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 6635540) has the molecular formula C59H77N3O8 and a molecular weight of 956.28 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(naphthalen-1-ylmethyl)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-[dodecanoyl(naphthalen-1-ylmethyl)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: 6635540
• Molecular Formula: C59H77N3O8
• Molecular Weight: 956.28 g/mol
• Exact Mass: 955.57
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(naphthalen-1-ylmethyl)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(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C59H77N3O8/c1-4-6-7-8-9-10-11-12-16-32-55(65)62(42-46-29-23-28-44-26-17-18-30-48(44)46)54-40-52(61-67-3)50-38-45(27-19-21-35-63)49(31-20-22-36-64)56-51-39-47(69-58(66)60-41-43-24-14-13-15-25-43)33-34-53(51)70-59(54,57(50)56)68-37-5-2/h5,13-15,17-18,23-26,28-30,33-34,38-39,45,49,54,56-57,63-64H,2,4,6-12,16,19-22,27,31-32,35-37,40-42H2,1,3H3,(H,60,66)/t45-,49+,54-,56+,57+,59+/m0/s1
• InChIKey: WBHLUXBXONUZMX-UZOGBYADSA-N
• XLogP: 12.34
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.28
LogP ≤ 5	12.34
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-[dodecanoyl(naphthalen-1-ylmethyl)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-[dodecanoyl(naphthalen-1-ylmethyl)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 6635540) is [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(naphthalen-1-ylmethyl)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-[dodecanoyl(naphthalen-1-ylmethyl)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-[dodecanoyl(naphthalen-1-ylmethyl)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(Cc1cccc4ccccc14)C(=O)CCCCCCCCCCC)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(naphthalen-1-ylmethyl)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 WBHLUXBXONUZMX-UZOGBYADSA-N. The full InChI is InChI=1S/C59H77N3O8/c1-4-6-7-8-9-10-11-12-16-32-55(65)62(42-46-29-23-28-44-26-17-18-30-48(44)46)54-40-52(61-67-3)50-38-45(27-19-21-35-63)49(31-20-22-36-64)56-51-39-47(69-58(66)60-41-43-24-14-13-15-25-43)33-34-53(51)70-59(54,57(50)56)68-37-5-2/h5,13-15,17-18,23-26,28-30,33-34,38-39,45,49,54,56-57,63-64H,2,4,6-12,16,19-22,27,31-32,35-37,40-42H2,1,3H3,(H,60,66)/t45-,49+,54-,56+,57+,59+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl(naphthalen-1-ylmethyl)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-[dodecanoyl(naphthalen-1-ylmethyl)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 956.28 g/mol, XLogP of 12.34, 28 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-[dodecanoyl(naphthalen-1-ylmethyl)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 6635540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).