Mrv0541 02241207442D          

 51 57  0  0  0  0            999 V2000
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    1.6084   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3529    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0555    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -1.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2384   -2.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6672   -4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -5.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384   -1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6662    1.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    3.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6662    4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9517    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
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  8  9  1  0  0  0  0
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 49 51  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033014

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O15/c1-15-18(14-47-31-27(43)26(42)25(41)22(13-37)50-31)11-21(49-30(15)44)16(2)36-29(51-36)28(48-17(3)38)35(46)20-12-24(40)34(45)9-6-7-23(39)33(34,5)19(20)8-10-32(35,36)4/h6-7,16,19-22,24-29,31,37,40-43,45-46H,8-14H2,1-5H3

> <INCHI_KEY>
LBNOIKRBLYMNFW-UHFFFAOYSA-N

> <FORMULA>
C36H50O15

> <MOLECULAR_WEIGHT>
722.7732

> <EXACT_MASS>
722.31497093

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
74.08925545573163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.8658213410000021

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.743425750600572

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.114388186599882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523173056

> <JCHEM_POLAR_SURFACE_AREA>
242.26999999999998

> <JCHEM_REFRACTIVITY>
172.84740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,3-dihydropyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.0²,⁷.0⁴,⁶.0¹¹,¹⁶]octadec-13-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Physagulin G

> <CAS>
148076-22-6

$$$$