Mrv0541 02241212532D          

 29 32  0  0  0  0            999 V2000
    1.3922    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    0.7558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8047   -0.0288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4722   -0.5137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1396   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.3689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9465   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    1.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0598    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -0.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    2.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356   -0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -1.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    0.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  4  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 29  1  0  0  0  0
  6 16  1  1  0  0  0
  5 17  1  1  0  0  0
  9 18  1  6  0  0  0
 12 19  1  1  0  0  0
  8 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  2  0  0  0  0
  7 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025733

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(COC(C)=O)C1=C[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)OC22[C@H](O)[C@@H](C)CCC12O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3/t11-,12?,16+,17-,18?,19+,20+,21?/m0/s1

> <INCHI_KEY>
ZXLMNZQAJGKQBN-HGNCCJQZSA-N

> <FORMULA>
C21H30O8

> <MOLECULAR_WEIGHT>
410.4581

> <EXACT_MASS>
410.194067936

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.83152930300984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-4-yl]propyl acetate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.7191264996666654

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.001915522953883

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.966221587523538

> <JCHEM_PKA_STRONGEST_BASIC>
-3.421621842808076

> <JCHEM_POLAR_SURFACE_AREA>
133.51999999999998

> <JCHEM_REFRACTIVITY>
99.92279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.0¹,⁸.0²,⁶]pentadec-3-en-4-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
19-Monoacetyl cincassiol A

$$$$