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

C46H54N4O10 — CID 6631726

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 6631726) has the molecular formula C46H54N4O10 and a molecular weight of 822.96 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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: 6631726
• Molecular Formula: C46H54N4O10
• Molecular Weight: 822.96 g/mol
• Exact Mass: 822.38
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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(=NOC)C[C@@H]1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
• InChI: InChI=1S/C46H54N4O10/c1-4-26-58-46-41(49(2)42(53)23-18-31-16-19-34(20-17-31)50(55)56)29-39(48-57-3)37-27-33(14-8-10-24-51)36(15-9-11-25-52)43(44(37)46)38-28-35(21-22-40(38)60-46)59-45(54)47-30-32-12-6-5-7-13-32/h4-7,12-13,16-23,27-28,33,36,41,43-44,51-52H,1,8-11,14-15,24-26,29-30H2,2-3H3,(H,47,54)/t33-,36+,41-,43+,44+,46+/m0/s1
• InChIKey: KEQKRQWGNMRPEI-YKYKMKQNSA-N
• XLogP: 7.32
• TPSA: 182.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.96
LogP ≤ 5	7.32
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 6631726) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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(=NOC)C[C@@H]1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 KEQKRQWGNMRPEI-YKYKMKQNSA-N. The full InChI is InChI=1S/C46H54N4O10/c1-4-26-58-46-41(49(2)42(53)23-18-31-16-19-34(20-17-31)50(55)56)29-39(48-57-3)37-27-33(14-8-10-24-51)36(15-9-11-25-52)43(44(37)46)38-28-35(21-22-40(38)60-46)59-45(54)47-30-32-12-6-5-7-13-32/h4-7,12-13,16-23,27-28,33,36,41,43-44,51-52H,1,8-11,14-15,24-26,29-30H2,2-3H3,(H,47,54)/t33-,36+,41-,43+,44+,46+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 822.96 g/mol, XLogP of 7.32, 19 rotatable bonds, 3 hydrogen bond donors, and 11 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-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 6631726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).