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

C54H64N4O11 — CID 6630316

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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 6630316) has the molecular formula C54H64N4O11 and a molecular weight of 945.12 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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: 6630316
• Molecular Formula: C54H64N4O11
• Molecular Weight: 945.12 g/mol
• Exact Mass: 944.46
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(CCC)C(=O)Cc1cccc(OC)c1)[C@H]32
• InChI: InChI=1S/C54H64N4O11/c1-4-26-57(50(61)31-39-16-13-18-42(30-39)65-3)49-34-47(56-67-36-38-20-22-41(23-21-38)58(63)64)45-32-40(17-9-11-27-59)44(19-10-12-28-60)51-46-33-43(68-53(62)55-35-37-14-7-6-8-15-37)24-25-48(46)69-54(49,52(45)51)66-29-5-2/h5-8,13-16,18,20-25,30,32-33,40,44,49,51-52,59-60H,2,4,9-12,17,19,26-29,31,34-36H2,1,3H3,(H,55,62)/t40-,44+,49-,51+,52+,54+/m0/s1
• InChIKey: WQCFULHSQSBSPD-WOQYHVECSA-N
• XLogP: 9.21
• TPSA: 191.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.12
LogP ≤ 5	9.21
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': 'nitro_group', '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)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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 6630316) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(CCC)C(=O)Cc1cccc(OC)c1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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 WQCFULHSQSBSPD-WOQYHVECSA-N. The full InChI is InChI=1S/C54H64N4O11/c1-4-26-57(50(61)31-39-16-13-18-42(30-39)65-3)49-34-47(56-67-36-38-20-22-41(23-21-38)58(63)64)45-32-40(17-9-11-27-59)44(19-10-12-28-60)51-46-33-43(68-53(62)55-35-37-14-7-6-8-15-37)24-25-48(46)69-54(49,52(45)51)66-29-5-2/h5-8,13-16,18,20-25,30,32-33,40,44,49,51-52,59-60H,2,4,9-12,17,19,26-29,31,34-36H2,1,3H3,(H,55,62)/t40-,44+,49-,51+,52+,54+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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 945.12 g/mol, XLogP of 9.21, 24 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-[[2-(3-methoxyphenyl)acetyl]-propylamino]-12-[(4-nitrophenyl)methoxyimino]-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 6630316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).