dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate

C53H79N3O9 — CID 6629312

About dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate

dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate (PubChem CID 6629312) has the molecular formula C53H79N3O9 and a molecular weight of 902.23 g/mol. Its IUPAC name is dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate.

Molecular Properties

• Compound Name: dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate
• PubChem CID: 6629312
• Molecular Formula: C53H79N3O9
• Molecular Weight: 902.23 g/mol
• Exact Mass: 901.58
• IUPAC Name: dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate
• 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)OCCCCCCCCCCCC)[C@H]32
• InChI: InChI=1S/C53H79N3O9/c1-7-9-10-11-12-13-14-15-16-24-34-61-51(60)56(6)47-37-45(55-65-52(3,4)5)43-35-40(27-20-22-31-57)42(28-21-23-32-58)48-44-36-41(63-50(59)54-38-39-25-18-17-19-26-39)29-30-46(44)64-53(47,49(43)48)62-33-8-2/h8,17-19,25-26,29-30,35-36,40,42,47-49,57-58H,2,7,9-16,20-24,27-28,31-34,37-38H2,1,3-6H3,(H,54,59)/t40-,42+,47-,48+,49+,53+/m0/s1
• InChIKey: GEYPCJDSAAWZJB-PDJVUFIWSA-N
• XLogP: 11.40
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.23
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate?

The IUPAC name of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate (CID 6629312) is dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate.

What is the SMILES notation for dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate?

The canonical SMILES for dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate 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)OCCCCCCCCCCCC)[C@H]32.

What is the InChIKey of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate?

The InChIKey is GEYPCJDSAAWZJB-PDJVUFIWSA-N. The full InChI is InChI=1S/C53H79N3O9/c1-7-9-10-11-12-13-14-15-16-24-34-61-51(60)56(6)47-37-45(55-65-52(3,4)5)43-35-40(27-20-22-31-57)42(28-21-23-32-58)48-44-36-41(63-50(59)54-38-39-25-18-17-19-26-39)29-30-46(44)64-53(47,49(43)48)62-33-8-2/h8,17-19,25-26,29-30,35-36,40,42,47-49,57-58H,2,7,9-16,20-24,27-28,31-34,37-38H2,1,3-6H3,(H,54,59)/t40-,42+,47-,48+,49+,53+/m0/s1.

What are the key properties of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate?

dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate has a molecular weight of 902.23 g/mol, XLogP of 11.40, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-methylcarbamate is sourced from PubChem (CID 6629312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).