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

C42H54N4O8 — CID 6631423

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

[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (PubChem CID 6631423) has the molecular formula C42H54N4O8 and a molecular weight of 742.91 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• PubChem CID: 6631423
• Molecular Formula: C42H54N4O8
• Molecular Weight: 742.91 g/mol
• Exact Mass: 742.39
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C42H54N4O8/c1-5-20-46(40(49)29-16-14-28(27-43)15-17-29)37-26-35(45-51-4)33-24-30(12-8-10-21-47)32(13-9-11-22-48)38-34-25-31(53-41(50)44-7-3)18-19-36(34)54-42(37,39(33)38)52-23-6-2/h6,14-19,24-25,30,32,37-39,47-48H,2,5,7-13,20-23,26H2,1,3-4H3,(H,44,50)/t30-,32+,37-,38+,39+,42+/m0/s1
• InChIKey: IQBUFOVWWFNEEU-ZQXZFQCSSA-N
• XLogP: 6.48
• TPSA: 162.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.91
LogP ≤ 5	6.48
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)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate (CID 6631423) is [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(CCC)C(=O)c1ccc(C#N)cc1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate?

The InChIKey is IQBUFOVWWFNEEU-ZQXZFQCSSA-N. The full InChI is InChI=1S/C42H54N4O8/c1-5-20-46(40(49)29-16-14-28(27-43)15-17-29)37-26-35(45-51-4)33-24-30(12-8-10-21-47)32(13-9-11-22-48)38-34-25-31(53-41(50)44-7-3)18-19-36(34)54-42(37,39(33)38)52-23-6-2/h6,14-19,24-25,30,32,37-39,47-48H,2,5,7-13,20-23,26H2,1,3-4H3,(H,44,50)/t30-,32+,37-,38+,39+,42+/m0/s1.

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

[(1S,9S,10S,15R,16R,17S)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate has a molecular weight of 742.91 g/mol, XLogP of 6.48, 18 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)-10-[(4-cyanobenzoyl)-propylamino]-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-ethylcarbamate is sourced from PubChem (CID 6631423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).