[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

C51H75N3O9 — CID 6631739

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 6631739) has the molecular formula C51H75N3O9 and a molecular weight of 874.17 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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: 6631739
• Molecular Formula: C51H75N3O9
• Molecular Weight: 874.17 g/mol
• Exact Mass: 873.55
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(C)C(=O)Cc1cccc(OC)c1)[C@H]32
• InChI: InChI=1S/C51H75N3O9/c1-6-8-9-10-11-12-13-14-15-18-28-52-50(58)62-40-26-27-45-43(35-40)48-41(25-17-20-30-56)38(23-16-19-29-55)34-42-44(53-60-5)36-46(51(63-45,49(42)48)61-31-7-2)54(3)47(57)33-37-22-21-24-39(32-37)59-4/h7,21-22,24,26-27,32,34-35,38,41,46,48-49,55-56H,2,6,8-20,23,25,28-31,33,36H2,1,3-5H3,(H,52,58)/t38-,41+,46-,48+,49+,51+/m0/s1
• InChIKey: BNTZAWWZLCVYJS-FYCOCRTNSA-N
• XLogP: 9.67
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.17
LogP ≤ 5	9.67
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 [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 6631739) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(C)C(=O)Cc1cccc(OC)c1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 BNTZAWWZLCVYJS-FYCOCRTNSA-N. The full InChI is InChI=1S/C51H75N3O9/c1-6-8-9-10-11-12-13-14-15-18-28-52-50(58)62-40-26-27-45-43(35-40)48-41(25-17-20-30-56)38(23-16-19-29-55)34-42-44(53-60-5)36-46(51(63-45,49(42)48)61-31-7-2)54(3)47(57)33-37-22-21-24-39(32-37)59-4/h7,21-22,24,26-27,32,34-35,38,41,46,48-49,55-56H,2,6,8-20,23,25,28-31,33,36H2,1,3-5H3,(H,52,58)/t38-,41+,46-,48+,49+,51+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 874.17 g/mol, XLogP of 9.67, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[[2-(3-methoxyphenyl)acetyl]-methylamino]-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 6631739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).