[(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-propylamino]-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

C53H64N4O10S — CID 6629792

About [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-propylamino]-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-[(4-acetamidophenyl)sulfonyl-propylamino]-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 6629792) has the molecular formula C53H64N4O10S and a molecular weight of 949.18 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-propylamino]-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-[(4-acetamidophenyl)sulfonyl-propylamino]-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: 6629792
• Molecular Formula: C53H64N4O10S
• Molecular Weight: 949.18 g/mol
• Exact Mass: 948.43
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-propylamino]-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(CCC)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]32
• InChI: InChI=1S/C53H64N4O10S/c1-4-28-57(68(62,63)43-25-22-41(23-26-43)55-37(3)60)49-34-47(56-65-36-39-18-10-7-11-19-39)45-32-40(20-12-14-29-58)44(21-13-15-30-59)50-46-33-42(66-52(61)54-35-38-16-8-6-9-17-38)24-27-48(46)67-53(49,51(45)50)64-31-5-2/h5-11,16-19,22-27,32-33,40,44,49-51,58-59H,2,4,12-15,20-21,28-31,34-36H2,1,3H3,(H,54,61)(H,55,60)/t40-,44+,49-,50+,51+,53+/m0/s1
• InChIKey: SKRVJKPGQPKMHF-GGAJNZDTSA-N
• XLogP: 8.87
• TPSA: 185.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.18
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-propylamino]-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-[(4-acetamidophenyl)sulfonyl-propylamino]-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 6629792) is [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-propylamino]-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-[(4-acetamidophenyl)sulfonyl-propylamino]-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-[(4-acetamidophenyl)sulfonyl-propylamino]-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(CCC)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-propylamino]-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 SKRVJKPGQPKMHF-GGAJNZDTSA-N. The full InChI is InChI=1S/C53H64N4O10S/c1-4-28-57(68(62,63)43-25-22-41(23-26-43)55-37(3)60)49-34-47(56-65-36-39-18-10-7-11-19-39)45-32-40(20-12-14-29-58)44(21-13-15-30-59)50-46-33-42(66-52(61)54-35-38-16-8-6-9-17-38)24-27-48(46)67-53(49,51(45)50)64-31-5-2/h5-11,16-19,22-27,32-33,40,44,49-51,58-59H,2,4,12-15,20-21,28-31,34-36H2,1,3H3,(H,54,61)(H,55,60)/t40-,44+,49-,50+,51+,53+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-propylamino]-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-[(4-acetamidophenyl)sulfonyl-propylamino]-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 949.18 g/mol, XLogP of 8.87, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-propylamino]-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 6629792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).