Untitled Document-7
  Mrv0541 02231218592D          

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M  END
> <DATABASE_ID>
BMDB0001196

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(O)=O)[C@@H](O[C@@H]2CO)OP(=O)(O)OP(O)(=O)OCCC(C)CC\C=C(/C)CC=C(C)C)[C@H](NC(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H50N2O19P2/c1-14(2)8-9-15(3)6-5-7-16(4)10-11-44-50(40,41)49-51(42,43)48-26-20(30-28(38)39)23(35)24(18(13-32)46-26)47-25-19(29-27(36)37)22(34)21(33)17(12-31)45-25/h6,8,16-26,29-35H,5,7,9-13H2,1-4H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/b15-6+/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
YBYNXPYEWMVKMB-HNLAPQKRSA-N

> <FORMULA>
C28H50N2O19P2

> <MOLECULAR_WEIGHT>
780.6461

> <EXACT_MASS>
780.248300452

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01657132335409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({[hydroxy({[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.014276882666667823

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.8734348486618613

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7266998590514797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5272166464093946

> <JCHEM_POLAR_SURFACE_AREA>
329.78999999999996

> <JCHEM_REFRACTIVITY>
171.90280000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-(carboxyamino)-4-hydroxy-6-{[hydroxy({hydroxy[(6E)-3,7,10-trimethylundeca-6,9-dien-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-ylcarbamic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001196

> <GENERIC_NAME>
N,N'-Diacetylchitobiosyldiphosphodolichol

> <SYNONYMS>
Chitobiosyldiphosphodolichol; N,N'-Diacetylchitobiosyldiphosphodolichol

$$$$