Mrv0541 05041410302D          

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M  END
> <DATABASE_ID>
DB04775

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]/C1=C([H])\C(=O)O[C@]([H])([C@@]([H])(C)[C@@]([H])(OC)[C@@]([H])(C)CCC(=O)[C@]([H])(C)[C@@]([H])(CCC(O)=O)OC)[C@@]([H])(C)\C([H])=C([H])\[C@@]([H])(C[C@]([H])(OC)[C@@]([H])(C)\C([H])=C([H])\[C@]([H])(C[C@]([H])(OC)[C@@]([H])(C)[C@@]2([H])CC(C[C@@]([H])(C\C(C)=C\1/[H])OC)=CC(=O)O2)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C52H84O14/c1-32-16-15-17-49(56)66-52(38(7)51(64-14)34(3)20-23-43(53)36(5)44(61-11)24-25-48(54)55)35(4)19-22-40(58-8)30-45(62-12)33(2)18-21-41(59-9)31-46(63-13)37(6)47-28-39(29-50(57)65-47)27-42(26-32)60-10/h15-19,21-22,29,33-38,40-42,44-47,51-52H,20,23-28,30-31H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,32-16+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,51-,52-/m0/s1

> <INCHI_KEY>
QTLSHCJDXCYLJK-VRWAWWQJSA-N

> <FORMULA>
C52H84O14

> <MOLECULAR_WEIGHT>
933.215

> <EXACT_MASS>
932.586107396

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9976502815035249

> <JCHEM_AVERAGE_POLARIZABILITY>
105.23218194282177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodecanoic acid

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
7.759553970666671

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.308595575384825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.372037504877416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3527193361596073

> <JCHEM_POLAR_SURFACE_AREA>
171.57999999999996

> <JCHEM_REFRACTIVITY>
259.26239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Reidispongiolide C

$$$$