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

C50H60N4O11 — CID 6631156

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 6631156) has the molecular formula C50H60N4O11 and a molecular weight of 893.05 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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: 6631156
• Molecular Formula: C50H60N4O11
• Molecular Weight: 893.05 g/mol
• Exact Mass: 892.43
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)C[C@@H]1N(C)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
• InChI: InChI=1S/C50H60N4O11/c1-3-28-62-50-44(53(2)45(57)25-20-34-18-21-37(22-19-34)54(59)60)32-42(52-65-46-17-9-12-29-61-46)40-30-36(15-7-10-26-55)39(16-8-11-27-56)47(48(40)50)41-31-38(23-24-43(41)64-50)63-49(58)51-33-35-13-5-4-6-14-35/h3-6,13-14,18-25,30-31,36,39,44,46-48,55-56H,1,7-12,15-17,26-29,32-33H2,2H3,(H,51,58)/t36-,39+,44-,46?,47+,48+,50+/m0/s1
• InChIKey: WGFQHPOFZRQFPN-FUKPRQMFSA-N
• XLogP: 8.22
• TPSA: 191.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.05
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 6631156) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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(=NOC4CCCCO4)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)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 WGFQHPOFZRQFPN-FUKPRQMFSA-N. The full InChI is InChI=1S/C50H60N4O11/c1-3-28-62-50-44(53(2)45(57)25-20-34-18-21-37(22-19-34)54(59)60)32-42(52-65-46-17-9-12-29-61-46)40-30-36(15-7-10-26-55)39(16-8-11-27-56)47(48(40)50)41-31-38(23-24-43(41)64-50)63-49(58)51-33-35-13-5-4-6-14-35/h3-6,13-14,18-25,30-31,36,39,44,46-48,55-56H,1,7-12,15-17,26-29,32-33H2,2H3,(H,51,58)/t36-,39+,44-,46?,47+,48+,50+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 893.05 g/mol, XLogP of 8.22, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-12-(oxan-2-yloxyimino)-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 6631156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).