[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate

C25H33NO16S2 — CID 163032385

IUPAC[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
SMILESCOc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC
InChIInChI=1S/C25H33NO16S2/c1-12(27)37-11-19-22(38-13(2)28)23(39-14(3)29)24(40-15(4)30)25(41-19)43-20(26-42-44(31,32)33)10-16-8-17(34-5)21(36-7)18(9-16)35-6/h8-9,19,22-25H,10-11H2,1-7H3,(H,31,32,33)/t19-,22-,23+,24+,25-/m0/s1
InChIKeySCFJNSRGNUASOM-SXGYVVAPSA-N
MW667.66 g/mol
LogP1.20
Rot. Bonds13

About [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate

[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 163032385) has the molecular formula C25H33NO16S2 and a molecular weight of 667.66 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID163032385
Molecular FormulaC25H33NO16S2
Molecular Weight667.66 g/mol
Exact Mass667.12
IUPAC Name[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
SMILESCOc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC
InChIInChI=1S/C25H33NO16S2/c1-12(27)37-11-19-22(38-13(2)28)23(39-14(3)29)24(40-15(4)30)25(41-19)43-20(26-42-44(31,32)33)10-16-8-17(34-5)21(36-7)18(9-16)35-6/h8-9,19,22-25H,10-11H2,1-7H3,(H,31,32,33)/t19-,22-,23+,24+,25-/m0/s1
InChIKeySCFJNSRGNUASOM-SXGYVVAPSA-N
XLogP1.20
TPSA218.08 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate (CID 163032385) is [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate is COc1cc(CC(=NOS(=O)(=O)O)S[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC.
What is the InChIKey of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is SCFJNSRGNUASOM-SXGYVVAPSA-N. The full InChI is InChI=1S/C25H33NO16S2/c1-12(27)37-11-19-22(38-13(2)28)23(39-14(3)29)24(40-15(4)30)25(41-19)43-20(26-42-44(31,32)33)10-16-8-17(34-5)21(36-7)18(9-16)35-6/h8-9,19,22-25H,10-11H2,1-7H3,(H,31,32,33)/t19-,22-,23+,24+,25-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?
[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 667.66 g/mol, XLogP of 1.20, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[N-sulfooxy-C-[(3,4,5-trimethoxyphenyl)methyl]carbonimidoyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 163032385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).