Mrv0541 09111222022D          

 29 32  0  0  0  0            999 V2000
   -0.6229    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    0.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7985    0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -1.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2328    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -1.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0494    2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 27  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030517

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(OC(C)=O)C(C)CCC12O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O7/c1-11(2)15-9-20(26)18(6)10-16(24)29-22(21(20,27)13(15)4)17(28-14(5)23)12(3)7-8-19(18,22)25/h11-12,17,25-27H,7-10H2,1-6H3

> <INCHI_KEY>
UEXGXCDLLOHGAS-UHFFFAOYSA-N

> <FORMULA>
C22H32O7

> <MOLECULAR_WEIGHT>
408.4853

> <EXACT_MASS>
408.214803378

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.66259160526847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-(propan-2-yl)-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-12-yl acetate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.8829596586666685

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.083138203209916

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.896033854579633

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6570925344750185

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
102.35309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,8-trihydroxy-4-isopropyl-3,7,11-trimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-12-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Anhydrocinnzeylanine

> <CAS>
68799-62-2

$$$$