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

C59H97N3O10 — CID 4314885

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

dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-methylcarbamate (PubChem CID 4314885) has the molecular formula C59H97N3O10 and a molecular weight of 1008.44 g/mol. Its IUPAC name is dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-methylcarbamate
• PubChem CID: 4314885
• Molecular Formula: C59H97N3O10
• Molecular Weight: 1008.44 g/mol
• Exact Mass: 1007.72
• IUPAC Name: dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-methylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C59H97N3O10/c1-5-8-10-12-14-16-18-20-22-27-37-60-57(65)70-47-35-36-52-50(44-47)55-48(33-25-29-39-64)46(32-24-28-38-63)43-49-51(61-72-54-34-26-31-41-67-54)45-53(59(71-52,56(49)55)69-40-7-3)62(4)58(66)68-42-30-23-21-19-17-15-13-11-9-6-2/h7,35-36,43-44,46,48,53-56,63-64H,3,5-6,8-34,37-42,45H2,1-2,4H3,(H,60,65)
• InChIKey: QABCNXWXWPVWAU-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.44
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(oxan-2-yloxyimino)-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-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-methylcarbamate (CID 4314885) is dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-methylcarbamate.

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

The canonical SMILES for dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-methylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(C)C(=O)OCCCCCCCCCCCC)C32.

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

The InChIKey is QABCNXWXWPVWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H97N3O10/c1-5-8-10-12-14-16-18-20-22-27-37-60-57(65)70-47-35-36-52-50(44-47)55-48(33-25-29-39-64)46(32-24-28-38-63)43-49-51(61-72-54-34-26-31-41-67-54)45-53(59(71-52,56(49)55)69-40-7-3)62(4)58(66)68-42-30-23-21-19-17-15-13-11-9-6-2/h7,35-36,43-44,46,48,53-56,63-64H,3,5-6,8-34,37-42,45H2,1-2,4H3,(H,60,65).

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

dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-methylcarbamate has a molecular weight of 1008.44 g/mol, XLogP of 13.85, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[4-(dodecylcarbamoyloxy)-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-10-yl]-N-methylcarbamate is sourced from PubChem (CID 4314885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).