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

C52H64N4O10S — CID 6630946

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate (PubChem CID 6630946) has the molecular formula C52H64N4O10S and a molecular weight of 937.17 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate
• PubChem CID: 6630946
• Molecular Formula: C52H64N4O10S
• Molecular Weight: 937.17 g/mol
• Exact Mass: 936.43
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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(CCC)S(=O)(=O)c1cccc4cccnc14)[C@H]32
• InChI: InChI=1S/C52H64N4O10S/c1-3-27-56(67(60,61)45-22-14-19-37-20-15-26-53-50(37)45)46-34-43(55-66-47-23-10-13-31-62-47)41-32-38(18-8-11-28-57)40(21-9-12-29-58)48-42-33-39(64-51(59)54-35-36-16-6-5-7-17-36)24-25-44(42)65-52(46,49(41)48)63-30-4-2/h4-7,14-17,19-20,22,24-26,32-33,38,40,46-49,57-58H,2-3,8-13,18,21,23,27-31,34-35H2,1H3,(H,54,59)/t38-,40+,46-,47?,48+,49+,52+/m0/s1
• InChIKey: YGKPZOVQZOOUHG-XAHFAJGISA-N
• XLogP: 8.78
• TPSA: 178.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.17
LogP ≤ 5	8.78
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': '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-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate (CID 6630946) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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(CCC)S(=O)(=O)c1cccc4cccnc14)[C@H]32.

What is the InChIKey of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate?

The InChIKey is YGKPZOVQZOOUHG-XAHFAJGISA-N. The full InChI is InChI=1S/C52H64N4O10S/c1-3-27-56(67(60,61)45-22-14-19-37-20-15-26-53-50(37)45)46-34-43(55-66-47-23-10-13-31-62-47)41-32-38(18-8-11-28-57)40(21-9-12-29-58)48-42-33-39(64-51(59)54-35-36-16-6-5-7-17-36)24-25-44(42)65-52(46,49(41)48)63-30-4-2/h4-7,14-17,19-20,22,24-26,32-33,38,40,46-49,57-58H,2-3,8-13,18,21,23,27-31,34-35H2,1H3,(H,54,59)/t38-,40+,46-,47?,48+,49+,52+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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 937.17 g/mol, XLogP of 8.78, 21 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)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-10-[propyl(quinolin-8-ylsulfonyl)amino]-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 6630946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).