[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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

C49H60N4O9S — CID 6629522

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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 6629522) has the molecular formula C49H60N4O9S and a molecular weight of 881.10 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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: 6629522
• Molecular Formula: C49H60N4O9S
• Molecular Weight: 881.10 g/mol
• Exact Mass: 880.41
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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)C)C[C@@H]1N(C)S(=O)(=O)c1cccc4cccnc14)[C@H]32
• InChI: InChI=1S/C49H60N4O9S/c1-6-28-59-49-43(53(5)63(57,58)42-22-14-19-34-20-15-25-50-46(34)42)31-40(52-62-48(2,3)4)38-29-35(18-10-12-26-54)37(21-11-13-27-55)44(45(38)49)39-30-36(23-24-41(39)61-49)60-47(56)51-32-33-16-8-7-9-17-33/h6-9,14-17,19-20,22-25,29-30,35,37,43-45,54-55H,1,10-13,18,21,26-28,31-32H2,2-5H3,(H,51,56)/t35-,37+,43-,44+,45+,49+/m0/s1
• InChIKey: BMGBAIUMAIXWRO-FSKNYTMNSA-N
• XLogP: 8.28
• TPSA: 169.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.10
LogP ≤ 5	8.28
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': '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)-12-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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 6629522) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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)C)C[C@@H]1N(C)S(=O)(=O)c1cccc4cccnc14)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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 BMGBAIUMAIXWRO-FSKNYTMNSA-N. The full InChI is InChI=1S/C49H60N4O9S/c1-6-28-59-49-43(53(5)63(57,58)42-22-14-19-34-20-15-25-50-46(34)42)31-40(52-62-48(2,3)4)38-29-35(18-10-12-26-54)37(21-11-13-27-55)44(45(38)49)39-30-36(23-24-41(39)61-49)60-47(56)51-32-33-16-8-7-9-17-33/h6-9,14-17,19-20,22-25,29-30,35,37,43-45,54-55H,1,10-13,18,21,26-28,31-32H2,2-5H3,(H,51,56)/t35-,37+,43-,44+,45+,49+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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 881.10 g/mol, XLogP of 8.28, 18 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-[(2-methylpropan-2-yl)oxyimino]-10-[methyl(quinolin-8-ylsulfonyl)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 6629522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).