ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate

C39H59N3O8 — CID 6629253

About ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate

ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate (PubChem CID 6629253) has the molecular formula C39H59N3O8 and a molecular weight of 697.91 g/mol. Its IUPAC name is ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate.

Molecular Properties

• Compound Name: ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate
• PubChem CID: 6629253
• Molecular Formula: C39H59N3O8
• Molecular Weight: 697.91 g/mol
• Exact Mass: 697.43
• IUPAC Name: ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)C(=O)OCC)[C@H]32
• InChI: InChI=1S/C39H59N3O8/c1-7-22-48-39-34(41(6)37(45)46-8-2)26-32(40-50-38(3,4)5)30-24-27(13-9-11-20-43)29(14-10-12-21-44)35(36(30)39)31-25-28(15-16-33(31)49-39)47-23-19-42-17-18-42/h7,15-16,24-25,27,29,34-36,43-44H,1,8-14,17-23,26H2,2-6H3/t27-,29+,34-,35+,36+,39+/m0/s1
• InChIKey: MHYCHTSZMSESQN-MFAFBBNJSA-N
• XLogP: 5.90
• TPSA: 122.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.91
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate?

The IUPAC name of ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate (CID 6629253) is ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate.

What is the SMILES notation for ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate?

The canonical SMILES for ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate is C=CCO[C@@]12Oc3ccc(OCCN4CC4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(C)C(=O)OCC)[C@H]32.

What is the InChIKey of ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate?

The InChIKey is MHYCHTSZMSESQN-MFAFBBNJSA-N. The full InChI is InChI=1S/C39H59N3O8/c1-7-22-48-39-34(41(6)37(45)46-8-2)26-32(40-50-38(3,4)5)30-24-27(13-9-11-20-43)29(14-10-12-21-44)35(36(30)39)31-25-28(15-16-33(31)49-39)47-23-19-42-17-18-42/h7,15-16,24-25,27,29,34-36,43-44H,1,8-14,17-23,26H2,2-6H3/t27-,29+,34-,35+,36+,39+/m0/s1.

What are the key properties of ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate?

ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate has a molecular weight of 697.91 g/mol, XLogP of 5.90, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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-methylcarbamate is sourced from PubChem (CID 6629253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).