Mrv0541 03141306002D          

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    0.0441   -4.8322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8287   -5.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136   -4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028630

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(O)C(O)=C(O)C=C3C)C1=C(CO)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-10-5-14(25)19(27)20(28)16(10)21(29)30-15-8-23(4)13-7-22(2,3)6-11(13)18(26)12(9-24)17(15)23/h5,11,13,15,18,24-28H,6-9H2,1-4H3/t11-,13+,15-,18+,23-/m1/s1

> <INCHI_KEY>
PTVABGVMGJFKGM-GHEGTYFOSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.200901213845306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.1410860739999995

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.726804465795912

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.77853428740405

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7730707526503604

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
110.96239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Judeol

$$$$