[(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate

C47H57N3O8 — CID 6629957

About [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate (PubChem CID 6629957) has the molecular formula C47H57N3O8 and a molecular weight of 791.99 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate
• PubChem CID: 6629957
• Molecular Formula: C47H57N3O8
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.41
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(C)C(=O)C1CC1)[C@H]32
• InChI: InChI=1S/C47H57N3O8/c1-3-26-55-47-42(50(2)45(53)34-20-21-34)29-40(49-56-31-33-16-8-5-9-17-33)38-27-35(18-10-12-24-51)37(19-11-13-25-52)43(44(38)47)39-28-36(22-23-41(39)58-47)57-46(54)48-30-32-14-6-4-7-15-32/h3-9,14-17,22-23,27-28,34-35,37,42-44,51-52H,1,10-13,18-21,24-26,29-31H2,2H3,(H,48,54)/t35-,37+,42-,43+,44+,47+/m0/s1
• InChIKey: JYIABDHTKQZIQP-DIYODRFPSA-N
• XLogP: 7.68
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate (CID 6629957) is [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(C)C(=O)C1CC1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate?

The InChIKey is JYIABDHTKQZIQP-DIYODRFPSA-N. The full InChI is InChI=1S/C47H57N3O8/c1-3-26-55-47-42(50(2)45(53)34-20-21-34)29-40(49-56-31-33-16-8-5-9-17-33)38-27-35(18-10-12-24-51)37(19-11-13-25-52)43(44(38)47)39-28-36(22-23-41(39)58-47)57-46(54)48-30-32-14-6-4-7-15-32/h3-9,14-17,22-23,27-28,34-35,37,42-44,51-52H,1,10-13,18-21,24-26,29-31H2,2H3,(H,48,54)/t35-,37+,42-,43+,44+,47+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate?

[(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate has a molecular weight of 791.99 g/mol, XLogP of 7.68, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[cyclopropanecarbonyl(methyl)amino]-15,16-bis(4-hydroxybutyl)-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-benzylcarbamate is sourced from PubChem (CID 6629957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).