[(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate

C60H81N3O11 — CID 6635003

About [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6635003) has the molecular formula C60H81N3O11 and a molecular weight of 1020.32 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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: 6635003
• Molecular Formula: C60H81N3O11
• Molecular Weight: 1020.32 g/mol
• Exact Mass: 1019.59
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)CCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C60H81N3O11/c1-3-5-6-7-8-9-10-11-15-26-55(66)63(41-44-28-30-52-53(36-44)70-42-69-52)54-39-50(62-74-56-27-18-21-35-68-56)48-37-45(24-16-19-32-64)47(25-17-20-33-65)57-49-38-46(72-59(67)61-40-43-22-13-12-14-23-43)29-31-51(49)73-60(54,58(48)57)71-34-4-2/h4,12-14,22-23,28-31,36-38,45,47,54,56-58,64-65H,2-3,5-11,15-21,24-27,32-35,39-42H2,1H3,(H,61,67)/t45-,47+,54-,56?,57+,58+,60+/m0/s1
• InChIKey: XLFIBENOTDIHDG-HDKYIREOSA-N
• XLogP: 11.81
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.32
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6635003) is [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)CCCCCCCCCCC)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 XLFIBENOTDIHDG-HDKYIREOSA-N. The full InChI is InChI=1S/C60H81N3O11/c1-3-5-6-7-8-9-10-11-15-26-55(66)63(41-44-28-30-52-53(36-44)70-42-69-52)54-39-50(62-74-56-27-18-21-35-68-56)48-37-45(24-16-19-32-64)47(25-17-20-33-65)57-49-38-46(72-59(67)61-40-43-22-13-12-14-23-43)29-31-51(49)73-60(54,58(48)57)71-34-4-2/h4,12-14,22-23,28-31,36-38,45,47,54,56-58,64-65H,2-3,5-11,15-21,24-27,32-35,39-42H2,1H3,(H,61,67)/t45-,47+,54-,56?,57+,58+,60+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 1020.32 g/mol, XLogP of 11.81, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[1,3-benzodioxol-5-ylmethyl(dodecanoyl)amino]-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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 6635003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).