Mrv0541 05061310042D          

 37 40  0  0  0  0            999 V2000
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    2.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -2.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 19  1  1  0  0  0  0
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 20 11  2  0  0  0  0
 21  3  1  0  0  0  0
 22 14  2  0  0  0  0
 23 12  2  0  0  0  0
 23 22  1  0  0  0  0
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 26 15  1  0  0  0  0
 27 18  1  0  0  0  0
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 29  5  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
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 30 16  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 24  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 26  2  0  0  0  0
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 36 28  1  0  0  0  0
 37 21  1  0  0  0  0
 37 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031314

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+

> <INCHI_KEY>
JVABUELIHJXLKP-RGVLZGJSSA-N

> <FORMULA>
C32H46O5

> <MOLECULAR_WEIGHT>
510.7046

> <EXACT_MASS>
510.334524582

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
59.190727349904876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-[12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
6.3102855123333335

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.635178531369572

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6566913640917065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.877060316107512

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
147.2232

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-[12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganodermic acid TQ

> <CAS>
112430-66-7

$$$$