(3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate

C61H102O30S11-2 — CID 90705957

IUPAC(3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate
SMILESCC1C(C)[C@H](O[C@H]2O[C@@H](COS)[C@@H](O[C@@H]3OC(C(=O)[O-])[C@@H](O[C@H]4OC(COS)[C@@H](O[C@H]5OC(COS)[C@@H](O[C@H]6OC(COS)[C@@H](O[C@H]7OC(COS)[C@H](OS)[C@H](C)C7C)[C@H](C)C6C)[C@H](C)C5C)[C@H](C)C4C)[C@H](C)C3C)C(OS)C2OS)[C@H](C(=O)[O-])O[C@@H]1O[C@@H]1C(COS)O[C@H](C)C(OS)[C@H]1OS
InChIInChI=1S/C61H104O30S11/c1-20-26(7)56(73-33(14-66-92)39(20)78-55-27(8)21(2)40(34(74-55)15-67-93)80-57-29(10)23(4)42(87-98)36(76-57)17-69-95)79-41-22(3)28(9)58(75-35(41)16-68-94)81-43-24(5)30(11)60(85-50(43)53(62)63)84-47-38(19-71-97)77-61(52(91-102)49(47)90-101)82-44-25(6)31(12)59(86-51(44)54(64)65)83-46-37(18-70-96)72-32(13)45(88-99)48(46)89-100/h20-52,55-61,92-102H,14-19H2,1-13H3,(H,62,63)(H,64,65)/p-2/t20-,21-,22-,23-,24-,25?,26?,27?,28?,29?,30?,31?,32-,33?,34?,35?,36?,37?,38+,39+,40+,41+,42-,43+,44+,45?,46-,47-,48-,49?,50?,51-,52?,55-,56-,57-,58-,59+,60-,61-/m1/s1
InChIKeyBRUDDKYMQRINOS-PFEGHAMVSA-L
MW1668.19 g/mol
LogP5.00
Rot. Bonds33

About (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate

(3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate (PubChem CID 90705957) has the molecular formula C61H102O30S11-2 and a molecular weight of 1668.19 g/mol. Its IUPAC name is (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Name(3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate
PubChem CID90705957
Molecular FormulaC61H102O30S11-2
Molecular Weight1668.19 g/mol
Exact Mass1666.34
IUPAC Name(3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate
SMILESCC1C(C)[C@H](O[C@H]2O[C@@H](COS)[C@@H](O[C@@H]3OC(C(=O)[O-])[C@@H](O[C@H]4OC(COS)[C@@H](O[C@H]5OC(COS)[C@@H](O[C@H]6OC(COS)[C@@H](O[C@H]7OC(COS)[C@H](OS)[C@H](C)C7C)[C@H](C)C6C)[C@H](C)C5C)[C@H](C)C4C)[C@H](C)C3C)C(OS)C2OS)[C@H](C(=O)[O-])O[C@@H]1O[C@@H]1C(COS)O[C@H](C)C(OS)[C@H]1OS
InChIInChI=1S/C61H104O30S11/c1-20-26(7)56(73-33(14-66-92)39(20)78-55-27(8)21(2)40(34(74-55)15-67-93)80-57-29(10)23(4)42(87-98)36(76-57)17-69-95)79-41-22(3)28(9)58(75-35(41)16-68-94)81-43-24(5)30(11)60(85-50(43)53(62)63)84-47-38(19-71-97)77-61(52(91-102)49(47)90-101)82-44-25(6)31(12)59(86-51(44)54(64)65)83-46-37(18-70-96)72-32(13)45(88-99)48(46)89-100/h20-52,55-61,92-102H,14-19H2,1-13H3,(H,62,63)(H,64,65)/p-2/t20-,21-,22-,23-,24-,25?,26?,27?,28?,29?,30?,31?,32-,33?,34?,35?,36?,37?,38+,39+,40+,41+,42-,43+,44+,45?,46-,47-,48-,49?,50?,51-,52?,55-,56-,57-,58-,59+,60-,61-/m1/s1
InChIKeyBRUDDKYMQRINOS-PFEGHAMVSA-L
XLogP5.00
TPSA320.24 Ų
H-Bond Donors11
H-Bond Acceptors41
Rotatable Bonds33
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001668.19
LogP ≤ 55.00
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 91454634
6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 20770269
1-[(3R,5S,6R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 162174979
[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 126550256
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 59138408
(3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 59932073
CID 160658563
CID 160658563
1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 70990683
tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide
CID 158888000
[(3S,4S,6R)-6-[(3S,4R,6R)-2-(hydroxymethyl)-6-[(3S,4R)-2-(hydroxymethyl)-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methanol
CID 157185741
[(3R,5S,6R)-5-acetyloxy-6-[(3S,5S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-3-hydroxy-4-methyloxan-2-yl]methyl acetate
CID 121421604
[(3R,4R,6S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethyl-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865992

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate (CID 90705957) is (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate is CC1C(C)[C@H](O[C@H]2O[C@@H](COS)[C@@H](O[C@@H]3OC(C(=O)[O-])[C@@H](O[C@H]4OC(COS)[C@@H](O[C@H]5OC(COS)[C@@H](O[C@H]6OC(COS)[C@@H](O[C@H]7OC(COS)[C@H](OS)[C@H](C)C7C)[C@H](C)C6C)[C@H](C)C5C)[C@H](C)C4C)[C@H](C)C3C)C(OS)C2OS)[C@H](C(=O)[O-])O[C@@H]1O[C@@H]1C(COS)O[C@H](C)C(OS)[C@H]1OS.
What is the InChIKey of (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate?
The InChIKey is BRUDDKYMQRINOS-PFEGHAMVSA-L. The full InChI is InChI=1S/C61H104O30S11/c1-20-26(7)56(73-33(14-66-92)39(20)78-55-27(8)21(2)40(34(74-55)15-67-93)80-57-29(10)23(4)42(87-98)36(76-57)17-69-95)79-41-22(3)28(9)58(75-35(41)16-68-94)81-43-24(5)30(11)60(85-50(43)53(62)63)84-47-38(19-71-97)77-61(52(91-102)49(47)90-101)82-44-25(6)31(12)59(86-51(44)54(64)65)83-46-37(18-70-96)72-32(13)45(88-99)48(46)89-100/h20-52,55-61,92-102H,14-19H2,1-13H3,(H,62,63)(H,64,65)/p-2/t20-,21-,22-,23-,24-,25?,26?,27?,28?,29?,30?,31?,32-,33?,34?,35?,36?,37?,38+,39+,40+,41+,42-,43+,44+,45?,46-,47-,48-,49?,50?,51-,52?,55-,56-,57-,58-,59+,60-,61-/m1/s1.
What are the key properties of (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate?
(3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate has a molecular weight of 1668.19 g/mol, XLogP of 5.00, 33 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-6-[(2S,3R,6S)-6-[(2R,3S,6S)-2-carboxylato-4,5-dimethyl-6-[(3R,4S,6R)-6-methyl-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(sulfanyloxy)-2-(sulfanyloxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3,4-dimethyl-5-sulfanyloxy-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-3,4-dimethyl-6-(sulfanyloxymethyl)oxan-2-yl]oxy-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 90705957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).