Mrv0541 02231220482D          

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   14.1616   -7.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2201   -4.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0006698

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1

> <INCHI_KEY>
LRDDKCYRFNJZBX-WHFMPQCRSA-N

> <FORMULA>
C24H41N3O16

> <MOLECULAR_WEIGHT>
627.5928

> <EXACT_MASS>
627.248682279

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
59.66616964100968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-7.974137435333333

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.934219949639338

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.340471123487646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5238579397205694

> <JCHEM_POLAR_SURFACE_AREA>
303.1299999999999

> <JCHEM_REFRACTIVITY>
135.47609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006698

> <GENERIC_NAME>
Tri-N-acetylchitotriose

> <SYNONYMS>
(G1cNAC)3; N,n',n''-triacetyl chitotriose; N,n',n''-triacetylchitintriose; N,n',n''-triacetylchitotriose; N-acetylchitotriose; Tri(n-acetyl-d-glucosamine); Tris(n-acetylglucosamine)

$$$$