Molecule

ID:1493

General Information
Structure
MolImage
Molecular Formula
C₃₀H₅₂O₂₃S₃
Molecular Mass
876.91508
Exact Mass
876.20615092
Charge
0
InChI
InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-/m0/s1
InChIKey
HQMKYAZGNUQLJB-MPVXZSPKSA-N
Canonic Smiles
OC[C@@H]1O[C@@H](S[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)S)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)S[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
Isomeric Smiles
OC[C@@H]1O[C@H](S[C@@H]2[C@H](CO)O[C@@H](O[C@@H]3[C@H](CO)O[C@@H](S[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](S)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
8.643336
H Acceptors
23
H Donor
17
LogD (pH = 5.5)
-8.426802
LogD (pH = 7.4)
-8.448851
Log P
-8.426512
Molar Refractivity
184.4986
Polarizability
77.31493
Polar Surface Area
388.29
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.55
LOG S
-0.96
Solubility (Water)
9.59e+01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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