Mrv2304 09282320022D          

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M  END
> <DATABASE_ID>
DB18539

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](CO)O[C@@H](OC3=CC(CCCCC)=CC4=C3[C@]3([H])C=C(C)CC[C@@]3([H])C(C)(C)O4)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O12/c1-5-6-7-8-17-12-20(24-18-11-16(2)9-10-19(18)33(3,4)45-21(24)13-17)41-31-29(40)27(38)30(23(15-35)43-31)44-32-28(39)26(37)25(36)22(14-34)42-32/h11-13,18-19,22-23,25-32,34-40H,5-10,14-15H2,1-4H3/t18-,19-,22+,23+,25+,26-,27-,28-,29+,30+,31+,32-/m0/s1

> <INCHI_KEY>
XHNYCXIHZPYCRT-VSAHRBKJSA-N

> <FORMULA>
C33H50O12

> <MOLECULAR_WEIGHT>
638.751

> <EXACT_MASS>
638.33022705

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0033337585036581443

> <JCHEM_AVERAGE_POLARIZABILITY>
69.45552723355675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,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}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.9052533683333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.480728418132813

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.934114575569374

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
161.29120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,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}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18539

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VB-309

$$$$