methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate

C39H59N3O9 — CID 6628965

About methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate

methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate (PubChem CID 6628965) has the molecular formula C39H59N3O9 and a molecular weight of 713.91 g/mol. Its IUPAC name is methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate
• PubChem CID: 6628965
• Molecular Formula: C39H59N3O9
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.43
• IUPAC Name: methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(CCC)C(=O)OC)[C@H]32
• InChI: InChI=1S/C39H59N3O9/c1-8-19-42(37(46)47-7)33-25-31(41-51-38(4,5)6)29-23-26(15-11-13-20-43)28(16-12-14-21-44)34-30-24-27(49-36(45)40-10-3)17-18-32(30)50-39(33,35(29)34)48-22-9-2/h9,17-18,23-24,26,28,33-35,43-44H,2,8,10-16,19-22,25H2,1,3-7H3,(H,40,45)/t26-,28+,33-,34+,35+,39+/m0/s1
• InChIKey: MZBRHNJVDUOBKD-XQGXJBQZSA-N
• XLogP: 6.71
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	6.71
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 methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate?

The IUPAC name of methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate (CID 6628965) is methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate.

What is the SMILES notation for methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate?

The canonical SMILES for methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate is C=CCO[C@@]12Oc3ccc(OC(=O)NCC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(CCC)C(=O)OC)[C@H]32.

What is the InChIKey of methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate?

The InChIKey is MZBRHNJVDUOBKD-XQGXJBQZSA-N. The full InChI is InChI=1S/C39H59N3O9/c1-8-19-42(37(46)47-7)33-25-31(41-51-38(4,5)6)29-23-26(15-11-13-20-43)28(16-12-14-21-44)34-30-24-27(49-36(45)40-10-3)17-18-32(30)50-39(33,35(29)34)48-22-9-2/h9,17-18,23-24,26,28,33-35,43-44H,2,8,10-16,19-22,25H2,1,3-7H3,(H,40,45)/t26-,28+,33-,34+,35+,39+/m0/s1.

What are the key properties of methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate?

methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate has a molecular weight of 713.91 g/mol, XLogP of 6.71, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-10-yl]-N-propylcarbamate is sourced from PubChem (CID 6628965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).