Mrv0541 02241221592D          

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M  END
> <DATABASE_ID>
CHEM034739

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](N)C=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H40N2O18/c1-7(29)25-13-9(30)2-23(22(38)39,43-20(13)15(34)10(31)4-27)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-28)14(33)8(24)3-26/h3,8-21,27-28,30-37H,2,4-6,24H2,1H3,(H,25,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,23+/m0/s1

> <INCHI_KEY>
KNCBIECJUBQYDY-GIGDJUIZSA-N

> <FORMULA>
C23H40N2O18

> <MOLECULAR_WEIGHT>
632.5663

> <EXACT_MASS>
632.227612486

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
58.61615440901289

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-10.113003653389994

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.039161371729387

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.592777509093308

> <JCHEM_PKA_STRONGEST_BASIC>
7.157526490030376

> <JCHEM_POLAR_SURFACE_AREA>
348.71

> <JCHEM_REFRACTIVITY>
131.68769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4R,5R)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6'-Sialyllactosamine

> <CAS>
191667-37-5

$$$$