methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate

C58H81N3O10 — CID 6634686

About methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate

methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate (PubChem CID 6634686) has the molecular formula C58H81N3O10 and a molecular weight of 980.30 g/mol. Its IUPAC name is methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 6634686
• Molecular Formula: C58H81N3O10
• Molecular Weight: 980.30 g/mol
• Exact Mass: 979.59
• IUPAC Name: methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)OC)[C@H]32
• InChI: InChI=1S/C58H81N3O10/c1-4-6-7-8-9-10-11-12-13-19-33-59-56(64)69-45-31-32-51-49(39-45)54-47(29-17-21-35-63)43(25-16-20-34-62)38-48-50(60-71-53-30-18-22-37-67-53)40-52(58(70-51,55(48)54)68-36-5-2)61(57(65)66-3)41-44-27-23-26-42-24-14-15-28-46(42)44/h5,14-15,23-24,26-28,31-32,38-39,43,47,52-55,62-63H,2,4,6-13,16-22,25,29-30,33-37,40-41H2,1,3H3,(H,59,64)/t43-,47+,52-,53?,54+,55+,58+/m0/s1
• InChIKey: DUKXRVKVASSQNU-ACEBFHKFSA-N
• XLogP: 12.28
• TPSA: 157.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.30
LogP ≤ 5	12.28
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 methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate (CID 6634686) is methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate.

What is the SMILES notation for methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate?

The canonical SMILES for methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(Cc1cccc4ccccc14)C(=O)OC)[C@H]32.

What is the InChIKey of methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is DUKXRVKVASSQNU-ACEBFHKFSA-N. The full InChI is InChI=1S/C58H81N3O10/c1-4-6-7-8-9-10-11-12-13-19-33-59-56(64)69-45-31-32-51-49(39-45)54-47(29-17-21-35-63)43(25-16-20-34-62)38-48-50(60-71-53-30-18-22-37-67-53)40-52(58(70-51,55(48)54)68-36-5-2)61(57(65)66-3)41-44-27-23-26-42-24-14-15-28-46(42)44/h5,14-15,23-24,26-28,31-32,38-39,43,47,52-55,62-63H,2,4,6-13,16-22,25,29-30,33-37,40-41H2,1,3H3,(H,59,64)/t43-,47+,52-,53?,54+,55+,58+/m0/s1.

What are the key properties of methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate?

methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 980.30 g/mol, XLogP of 12.28, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,9S,10S,15R,16R,17S)-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-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 6634686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).