[15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

C57H79N3O9 — CID 4291777

About [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

[15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (PubChem CID 4291777) has the molecular formula C57H79N3O9 and a molecular weight of 950.27 g/mol. Its IUPAC name is [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• PubChem CID: 4291777
• Molecular Formula: C57H79N3O9
• Molecular Weight: 950.27 g/mol
• Exact Mass: 949.58
• IUPAC Name: [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• SMILES: C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)Cc1cccc(OC)c1)C32
• InChI: InChI=1S/C57H79N3O9/c1-5-7-8-9-10-11-12-13-14-20-32-58-56(64)68-46-30-31-51-49(39-46)54-47(29-19-22-34-62)44(27-18-21-33-61)38-48-50(59-67-41-42-24-16-15-17-25-42)40-52(57(69-51,55(48)54)66-35-6-2)60(3)53(63)37-43-26-23-28-45(36-43)65-4/h6,15-17,23-26,28,30-31,36,38-39,44,47,52,54-55,61-62H,2,5,7-14,18-22,27,29,32-35,37,40-41H2,1,3-4H3,(H,58,64)
• InChIKey: SINTUAYNKOGNNR-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.27
LogP ≤ 5	11.24
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 [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The IUPAC name of [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (CID 4291777) is [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

What is the SMILES notation for [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The canonical SMILES for [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is C=CCOC12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(C)C(=O)Cc1cccc(OC)c1)C32.

What is the InChIKey of [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The InChIKey is SINTUAYNKOGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H79N3O9/c1-5-7-8-9-10-11-12-13-14-20-32-58-56(64)68-46-30-31-51-49(39-46)54-47(29-19-22-34-62)44(27-18-21-33-61)38-48-50(59-67-41-42-24-16-15-17-25-42)40-52(57(69-51,55(48)54)66-35-6-2)60(3)53(63)37-43-26-23-28-45(36-43)65-4/h6,15-17,23-26,28,30-31,36,38-39,44,47,52,54-55,61-62H,2,5,7-14,18-22,27,29,32-35,37,40-41H2,1,3-4H3,(H,58,64).

What are the key properties of [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

[15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate has a molecular weight of 950.27 g/mol, XLogP of 11.24, 30 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 4291777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).