[4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate

C34H41ClN2O14S2 — CID 126761396

About [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate

[4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate (PubChem CID 126761396) has the molecular formula C34H41ClN2O14S2 and a molecular weight of 801.29 g/mol. Its IUPAC name is [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate
• PubChem CID: 126761396
• Molecular Formula: C34H41ClN2O14S2
• Molecular Weight: 801.29 g/mol
• Exact Mass: 800.17
• IUPAC Name: [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)NCCSSCCNCl
• InChI: InChI=1S/C34H41ClN2O14S2/c1-15-44-13-24-31(48-15)27(38)28(39)33(49-24)50-29-18-11-21-20(46-14-47-21)10-17(18)25(26-19(29)12-45-32(26)40)16-8-22(42-2)30(23(9-16)43-3)51-34(41)36-4-6-52-53-7-5-37-35/h8-11,15,19,24-29,31,33,37-39H,4-7,12-14H2,1-3H3,(H,36,41)/t15?,19-,24?,25+,26-,27?,28?,29+,31?,33?/m0/s1
• InChIKey: GUKGJUKSSMCCSF-XOQSIEPPSA-N
• XLogP: 2.85
• TPSA: 190.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.29
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate?

The IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate (CID 126761396) is [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate.

What is the SMILES notation for [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate?

The canonical SMILES for [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)NCCSSCCNCl.

What is the InChIKey of [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate?

The InChIKey is GUKGJUKSSMCCSF-XOQSIEPPSA-N. The full InChI is InChI=1S/C34H41ClN2O14S2/c1-15-44-13-24-31(48-15)27(38)28(39)33(49-24)50-29-18-11-21-20(46-14-47-21)10-17(18)25(26-19(29)12-45-32(26)40)16-8-22(42-2)30(23(9-16)43-3)51-34(41)36-4-6-52-53-7-5-37-35/h8-11,15,19,24-29,31,33,37-39H,4-7,12-14H2,1-3H3,(H,36,41)/t15?,19-,24?,25+,26-,27?,28?,29+,31?,33?/m0/s1.

What are the key properties of [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate?

[4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate has a molecular weight of 801.29 g/mol, XLogP of 2.85, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] N-[2-[2-(chloroamino)ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 126761396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).