[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-benzylcarbamate

C51H67N3O9 — CID 6629178

About [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-benzylcarbamate

[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-benzylcarbamate (PubChem CID 6629178) has the molecular formula C51H67N3O9 and a molecular weight of 866.11 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-benzylcarbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-benzylcarbamate
• PubChem CID: 6629178
• Molecular Formula: C51H67N3O9
• Molecular Weight: 866.11 g/mol
• Exact Mass: 865.49
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-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(CCC)C(=O)Cc1cccc(OC)c1)[C@H]32
• InChI: InChI=1S/C51H67N3O9/c1-7-25-54(46(57)30-36-19-16-21-38(29-36)59-6)45-33-43(53-63-50(3,4)5)41-31-37(20-12-14-26-55)40(22-13-15-27-56)47-42-32-39(61-49(58)52-34-35-17-10-9-11-18-35)23-24-44(42)62-51(45,48(41)47)60-28-8-2/h8-11,16-19,21,23-24,29,31-32,37,40,45,47-48,55-56H,2,7,12-15,20,22,25-28,30,33-34H2,1,3-6H3,(H,52,58)/t37-,40+,45-,47+,48+,51+/m0/s1
• InChIKey: CRSOQRPENADIFZ-CNMADCDQSA-N
• XLogP: 8.90
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.11
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-benzylcarbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-benzylcarbamate (CID 6629178) is [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-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-[(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-benzylcarbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-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(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-[(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-benzylcarbamate?

The InChIKey is CRSOQRPENADIFZ-CNMADCDQSA-N. The full InChI is InChI=1S/C51H67N3O9/c1-7-25-54(46(57)30-36-19-16-21-38(29-36)59-6)45-33-43(53-63-50(3,4)5)41-31-37(20-12-14-26-55)40(22-13-15-27-56)47-42-32-39(61-49(58)52-34-35-17-10-9-11-18-35)23-24-44(42)62-51(45,48(41)47)60-28-8-2/h8-11,16-19,21,23-24,29,31-32,37,40,45,47-48,55-56H,2,7,12-15,20,22,25-28,30,33-34H2,1,3-6H3,(H,52,58)/t37-,40+,45-,47+,48+,51+/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-[(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-benzylcarbamate?

[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-10-[[2-(3-methoxyphenyl)acetyl]-propylamino]-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-benzylcarbamate has a molecular weight of 866.11 g/mol, XLogP of 8.90, 21 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(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-benzylcarbamate is sourced from PubChem (CID 6629178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).