Mrv2304 09282320042D          

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M  END
> <DATABASE_ID>
DB18542

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@@H]3[C@@H](CO)O[C@@H](OC4=CC(CCCCC)=CC5=C4[C@]4([H])C=C(C)CC[C@@]4([H])C(C)(C)O5)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O17/c1-5-6-7-8-18-12-21(26-19-11-17(2)9-10-20(19)39(3,4)56-22(26)13-18)50-36-32(48)30(46)34(25(16-42)53-36)54-38-33(49)35(28(44)24(15-41)52-38)55-37-31(47)29(45)27(43)23(14-40)51-37/h11-13,19-20,23-25,27-38,40-49H,5-10,14-16H2,1-4H3/t19-,20-,23+,24+,25+,27+,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38+/m0/s1

> <INCHI_KEY>
UPWACTFHHLAPJQ-CSUYZDOWSA-N

> <FORMULA>
C39H60O17

> <MOLECULAR_WEIGHT>
800.892

> <EXACT_MASS>
800.383050472

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005276769692825537

> <JCHEM_AVERAGE_POLARIZABILITY>
84.31274984307723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.13441772266666518

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.215982586075784

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771888948059821

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981386861220402

> <JCHEM_POLAR_SURFACE_AREA>
266.90999999999997

> <JCHEM_REFRACTIVITY>
193.70450000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromen-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18542

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VB-312

> <SYNONYMS>
(2S,3R,4S,5S,6R)-2-(((2S,3R,4S,5R,6R)-2-(((2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(((6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl)oxy)tetrahydro-2H-pyran-3-yl)oxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2

$$$$