Mrv0541 05061312052D          

 53 59  0  0  0  0            999 V2000
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    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3381   -0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3801   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0562   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033887

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C(O)C(C)OC(OC2OC(CCC2C)C(C)C2CCC3C4=CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O13/c1-18-7-10-28(51-36(18)53-38-34(47)35(48-6)30(43)20(3)49-38)19(2)23-8-9-24-22-16-27(42)26-15-21(11-13-40(26,5)25(22)12-14-39(23,24)4)50-37-33(46)32(45)31(44)29(17-41)52-37/h16,18-21,23-26,28-38,41,43-47H,7-15,17H2,1-6H3

> <INCHI_KEY>
NDAYDFGEXFEFMC-UHFFFAOYSA-N

> <FORMULA>
C40H64O13

> <MOLECULAR_WEIGHT>
752.9284

> <EXACT_MASS>
752.434692134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
83.09834426458275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(1-{6-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5-methyloxan-2-yl}ethyl)-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.7133880266666655

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.473268576761313

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.948417678518611

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083541530089

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
190.31380000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(1-{6-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5-methyloxan-2-yl}ethyl)-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Polypodoside C

> <CAS>
120015-17-0

$$$$