dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate

C57H95N3O9 — CID 3609531

About dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate

dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate (PubChem CID 3609531) has the molecular formula C57H95N3O9 and a molecular weight of 966.40 g/mol. Its IUPAC name is dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate
• PubChem CID: 3609531
• Molecular Formula: C57H95N3O9
• Molecular Weight: 966.40 g/mol
• Exact Mass: 965.71
• IUPAC Name: dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C57H95N3O9/c1-6-10-12-14-16-18-20-22-24-28-36-58-55(63)68-46-34-35-51-49(43-46)53-47(33-27-30-39-62)45(32-26-29-38-61)42-48-50(59-65-5)44-52(57(69-51,54(48)53)67-40-9-4)60(37-8-3)56(64)66-41-31-25-23-21-19-17-15-13-11-7-2/h9,34-35,42-43,45,47,52-54,61-62H,4,6-8,10-33,36-41,44H2,1-3,5H3,(H,58,63)
• InChIKey: IWRSWBVNBXDBAM-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.40
LogP ≤ 5	13.73
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-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate?

The IUPAC name of dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate (CID 3609531) is dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate.

What is the SMILES notation for dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate?

The canonical SMILES for dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(CCC)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate?

The InChIKey is IWRSWBVNBXDBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H95N3O9/c1-6-10-12-14-16-18-20-22-24-28-36-58-55(63)68-46-34-35-51-49(43-46)53-47(33-27-30-39-62)45(32-26-29-38-61)42-48-50(59-65-5)44-52(57(69-51,54(48)53)67-40-9-4)60(37-8-3)56(64)66-41-31-25-23-21-19-17-15-13-11-7-2/h9,34-35,42-43,45,47,52-54,61-62H,4,6-8,10-33,36-41,44H2,1-3,5H3,(H,58,63).

What are the key properties of dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate?

dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate has a molecular weight of 966.40 g/mol, XLogP of 13.73, 38 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-propylcarbamate is sourced from PubChem (CID 3609531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).