Mrv0541 05061310152D          

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    2.4237   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031528

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1(O)CC(OC1O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3

> <INCHI_KEY>
KKUOJZVNLJCTPF-UHFFFAOYSA-N

> <FORMULA>
C37H60O12

> <MOLECULAR_WEIGHT>
696.8651

> <EXACT_MASS>
696.408477384

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
77.28258146696274

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-{1-[4,5-dihydroxy-4-(propan-2-yl)oxolan-2-yl]ethyl}-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.9140840256666674

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217647536954004

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.191406935569589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593233599729

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
173.6466

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[1-(4,5-dihydroxy-4-isopropyloxolan-2-yl)ethyl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glucosyl passiflorate

> <CAS>
1392-82-1

$$$$