dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate

C56H82N2O12 — CID 5041882

About dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate

dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 5041882) has the molecular formula C56H82N2O12 and a molecular weight of 975.27 g/mol. Its IUPAC name is dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 5041882
• Molecular Formula: C56H82N2O12
• Molecular Weight: 975.27 g/mol
• Exact Mass: 974.59
• IUPAC Name: dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C56H82N2O12/c1-3-5-6-7-8-9-10-11-12-18-34-66-55(63)58(28-35-64-36-31-61)51-40-49(57-70-52-25-15-19-33-65-52)47-38-43(22-13-16-29-59)46(24-14-17-30-60)53-48-39-45(68-44-23-20-21-42(37-44)41-62)26-27-50(48)69-56(51,54(47)53)67-32-4-2/h4,20-21,23,26-27,37-39,41,43,46,51-54,59-61H,2-3,5-19,22,24-25,28-36,40H2,1H3
• InChIKey: ABJHOUCZJHHGMY-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 175.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.27
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 5041882) is dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is ABJHOUCZJHHGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N2O12/c1-3-5-6-7-8-9-10-11-12-18-34-66-55(63)58(28-35-64-36-31-61)51-40-49(57-70-52-25-15-19-33-65-52)47-38-43(22-13-16-29-59)46(24-14-17-30-60)53-48-39-45(68-44-23-20-21-42(37-44)41-62)26-27-50(48)69-56(51,54(47)53)67-32-4-2/h4,20-21,23,26-27,37-39,41,43,46,51-54,59-61H,2-3,5-19,22,24-25,28-36,40H2,1H3.

What are the key properties of dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate?

dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 975.27 g/mol, XLogP of 10.82, 33 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[4-(3-formylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 5041882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).