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

C43H58N2O10S — CID 6628160

About [(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate

[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 6628160) has the molecular formula C43H58N2O10S and a molecular weight of 795.01 g/mol. Its IUPAC name is [(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 6628160
• Molecular Formula: C43H58N2O10S
• Molecular Weight: 795.01 g/mol
• Exact Mass: 794.38
• IUPAC Name: [(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1SCC)[C@H]32
• InChI: InChI=1S/C43H58N2O10S/c1-5-22-52-43-38(56-6-2)27-35(45-55-39-15-9-12-23-51-39)32-24-28(13-7-10-20-46)31(14-8-11-21-47)40(41(32)43)33-25-30(17-19-36(33)54-43)53-42(48)44-34-18-16-29(49-3)26-37(34)50-4/h5,16-19,24-26,28,31,38-41,46-47H,1,6-15,20-23,27H2,2-4H3,(H,44,48)/t28-,31+,38-,39?,40+,41+,43+/m0/s1
• InChIKey: QKXSBXXVBJDRBI-REOXAMKLSA-N
• XLogP: 8.23
• TPSA: 146.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.01
LogP ≤ 5	8.23
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)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of [(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate (CID 6628160) is [(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for [(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for [(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is C=CCO[C@@]12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1SCC)[C@H]32.

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

The InChIKey is QKXSBXXVBJDRBI-REOXAMKLSA-N. The full InChI is InChI=1S/C43H58N2O10S/c1-5-22-52-43-38(56-6-2)27-35(45-55-39-15-9-12-23-51-39)32-24-28(13-7-10-20-46)31(14-8-11-21-47)40(41(32)43)33-25-30(17-19-36(33)54-43)53-42(48)44-34-18-16-29(49-3)26-37(34)50-4/h5,16-19,24-26,28,31,38-41,46-47H,1,6-15,20-23,27H2,2-4H3,(H,44,48)/t28-,31+,38-,39?,40+,41+,43+/m0/s1.

What are the key properties of [(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate?

[(1S,9S,10S,15R,16R,17S)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 795.01 g/mol, XLogP of 8.23, 19 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)-10-ethylsulfanyl-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 6628160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).