Mrv0541 05061307122D          

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    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0946   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027754

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CCC2C3CC=C4CC(CC(=O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,18-19,21-24,26-29,31,35-36,38-40,42H,6-15H2,1-4H3

> <INCHI_KEY>
OJRQAQMTUKIJMK-UHFFFAOYSA-N

> <FORMULA>
C34H50O11

> <MOLECULAR_WEIGHT>
634.7542

> <EXACT_MASS>
634.335312442

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
69.20151263872407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[1-(2,15-dimethyl-3-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.0870743423333322

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.104092665240351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.198135502405504

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8539268667112845

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
161.74430000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[1-(2,15-dimethyl-3-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside

> <CAS>
227179-09-1

$$$$