dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate

C64H86N2O9S — CID 3968162

About dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate

dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate (PubChem CID 3968162) has the molecular formula C64H86N2O9S and a molecular weight of 1059.46 g/mol. Its IUPAC name is dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 3968162
• Molecular Formula: C64H86N2O9S
• Molecular Weight: 1059.46 g/mol
• Exact Mass: 1058.61
• IUPAC Name: dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1cccc4ccccc14)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C64H86N2O9S/c1-3-5-6-7-8-9-10-11-12-23-41-72-63(69)66(47-50-29-25-28-48-26-16-17-32-53(48)50)59-46-57(65-75-60-34-20-24-40-71-60)55-44-49(27-18-21-37-67)54(33-19-22-38-68)61-56-45-51(70-42-43-76-52-30-14-13-15-31-52)35-36-58(56)74-64(59,62(55)61)73-39-4-2/h4,13-17,25-26,28-32,35-36,44-45,49,54,59-62,67-68H,2-3,5-12,18-24,27,33-34,37-43,46-47H2,1H3
• InChIKey: NOVCLAVLFSXWNH-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 128.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.46
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	2
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-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate (CID 3968162) is dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate.

What is the SMILES notation for dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The canonical SMILES for dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate is C=CCOC12Oc3ccc(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(Cc1cccc4ccccc14)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is NOVCLAVLFSXWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H86N2O9S/c1-3-5-6-7-8-9-10-11-12-23-41-72-63(69)66(47-50-29-25-28-48-26-16-17-32-53(48)50)59-46-57(65-75-60-34-20-24-40-71-60)55-44-49(27-18-21-37-67)54(33-19-22-38-68)61-56-45-51(70-42-43-76-52-30-14-13-15-31-52)35-36-58(56)74-64(59,62(55)61)73-39-4-2/h4,13-17,25-26,28-32,35-36,44-45,49,54,59-62,67-68H,2-3,5-12,18-24,27,33-34,37-43,46-47H2,1H3.

What are the key properties of dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate?

dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 1059.46 g/mol, XLogP of 14.73, 32 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 3968162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).