[(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

C53H80N4O10S — CID 6629505

About [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate

[(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (PubChem CID 6629505) has the molecular formula C53H80N4O10S and a molecular weight of 965.31 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• PubChem CID: 6629505
• Molecular Formula: C53H80N4O10S
• Molecular Weight: 965.31 g/mol
• Exact Mass: 964.56
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]32
• InChI: InChI=1S/C53H80N4O10S/c1-8-10-11-12-13-14-15-16-17-20-31-54-51(61)65-41-27-30-47-45(36-41)49-43(24-19-22-33-59)39(23-18-21-32-58)35-44-46(56-67-52(4,5)6)37-48(53(66-47,50(44)49)64-34-9-2)57(7)68(62,63)42-28-25-40(26-29-42)55-38(3)60/h9,25-30,35-36,39,43,48-50,58-59H,2,8,10-24,31-34,37H2,1,3-7H3,(H,54,61)(H,55,60)/t39-,43+,48-,49+,50+,53+/m0/s1
• InChIKey: OOSRRIMHRKEQNV-VSPUIYELSA-N
• XLogP: 10.41
• TPSA: 185.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.31
LogP ≤ 5	10.41
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-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate (CID 6629505) is [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)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-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

The InChIKey is OOSRRIMHRKEQNV-VSPUIYELSA-N. The full InChI is InChI=1S/C53H80N4O10S/c1-8-10-11-12-13-14-15-16-17-20-31-54-51(61)65-41-27-30-47-45(36-41)49-43(24-19-22-33-59)39(23-18-21-32-58)35-44-46(56-67-52(4,5)6)37-48(53(66-47,50(44)49)64-34-9-2)57(7)68(62,63)42-28-25-40(26-29-42)55-38(3)60/h9,25-30,35-36,39,43,48-50,58-59H,2,8,10-24,31-34,37H2,1,3-7H3,(H,54,61)(H,55,60)/t39-,43+,48-,49+,50+,53+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate?

[(1S,9S,10S,15R,16R,17S)-10-[(4-acetamidophenyl)sulfonyl-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate has a molecular weight of 965.31 g/mol, XLogP of 10.41, 28 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-methylamino]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-dodecylcarbamate is sourced from PubChem (CID 6629505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).