Mrv2304 09282320032D          

 71 77  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB18541

> <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[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)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/C45H70O22/c1-5-6-7-8-19-12-22(28-20-11-18(2)9-10-21(20)45(3,4)67-23(28)13-19)60-42-37(57)34(54)39(27(64-42)17-59-41-35(55)32(52)29(49)24(14-46)61-41)65-44-38(58)40(31(51)26(16-48)63-44)66-43-36(56)33(53)30(50)25(15-47)62-43/h11-13,20-21,24-27,29-44,46-58H,5-10,14-17H2,1-4H3/t20-,21-,24+,25+,26+,27+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38-,39+,40-,41+,42+,43-,44+/m0/s1

> <INCHI_KEY>
MFUKFDWBLGEBFH-PBFRVRAZSA-N

> <FORMULA>
C45H70O22

> <MOLECULAR_WEIGHT>
963.033

> <EXACT_MASS>
962.435873894

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005709428466016769

> <JCHEM_AVERAGE_POLARIZABILITY>
99.91213409613306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,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}-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.6364179229999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.085447586263118

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.672457239277827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552454516498023

> <JCHEM_POLAR_SURFACE_AREA>
346.06

> <JCHEM_REFRACTIVITY>
226.11780000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,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}-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18541

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VB-313

$$$$