[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate

C27H40O15S2 — CID 56956372

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S[C@H]2[C@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H40O15S2/c1-11(2)36-26-23(40-17(8)33)24(43)25(19(41-26)10-35-13(4)29)44-27-22(39-16(7)32)21(38-15(6)31)20(37-14(5)30)18(42-27)9-34-12(3)28/h11,18-27,43H,9-10H2,1-8H3/t18-,19-,20+,21+,22-,23-,24-,25-,26+,27+/m1/s1
InChIKeyGWNOJHALOCWIDS-IOWXOGQUSA-N
MW668.74 g/mol
LogP1.11
Rot. Bonds12

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 56956372) has the molecular formula C27H40O15S2 and a molecular weight of 668.74 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate
PubChem CID56956372
Molecular FormulaC27H40O15S2
Molecular Weight668.74 g/mol
Exact Mass668.18
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S[C@H]2[C@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H40O15S2/c1-11(2)36-26-23(40-17(8)33)24(43)25(19(41-26)10-35-13(4)29)44-27-22(39-16(7)32)21(38-15(6)31)20(37-14(5)30)18(42-27)9-34-12(3)28/h11,18-27,43H,9-10H2,1-8H3/t18-,19-,20+,21+,22-,23-,24-,25-,26+,27+/m1/s1
InChIKeyGWNOJHALOCWIDS-IOWXOGQUSA-N
XLogP1.11
TPSA185.49 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate
CID 73351391
tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 73352852
sodium 2-[[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]propanoate
CID 90664104
pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 90664116
Octa-O-acetyl beta,beta-thio-Trehalose
CID 11505784
Thiokojibiose octaacetate
CID 455949
[3,4,5-Triacetoxy-6-[4,5-diacetoxy-6-(acetoxymethyl)-2-acetylsulfanyl-tetrahydropyran-3-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455952
[(3R,4R,6R)-3,4-diacetoxy-5-[(2S,4R,5R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-6-[[(3R,4R,6S)-3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-yl]methyl acetate
CID 455956
[3,4,5-Triacetoxy-6-[(3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-2-yl]methyl acetate
CID 471875
2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]propanoic acid
CID 492468
2-[[(2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methylsulfanyl]butanoic acid
CID 492471
2-[3-[[(2R,3R,4S,5R,6R)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxy-tetrahydropyran-2-yl]methoxy]propylsulfanyl]acetic acid
CID 16077674

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate (CID 56956372) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S[C@H]2[C@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)C)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is GWNOJHALOCWIDS-IOWXOGQUSA-N. The full InChI is InChI=1S/C27H40O15S2/c1-11(2)36-26-23(40-17(8)33)24(43)25(19(41-26)10-35-13(4)29)44-27-22(39-16(7)32)21(38-15(6)31)20(37-14(5)30)18(42-27)9-34-12(3)28/h11,18-27,43H,9-10H2,1-8H3/t18-,19-,20+,21+,22-,23-,24-,25-,26+,27+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 668.74 g/mol, XLogP of 1.11, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-propan-2-yloxy-4-sulfanyloxan-3-yl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 56956372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).