Mrv0541 01251307522D          

 34 37  0  0  0  0            999 V2000
   -1.0695   -4.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -4.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -5.7897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0695   -6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -5.7897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3550   -4.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3594   -4.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -6.2022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0739   -5.7897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0739   -4.9647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4984   -4.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -6.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -7.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -5.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -7.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0848   -6.1236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8855   -5.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -8.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -5.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9274   -6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -5.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -4.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -8.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -7.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -8.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -9.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -9.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -9.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550   -4.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874   -4.1678    0.0000 H   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  6  0  0  0
  5 13  1  6  0  0  0
  8 14  1  1  0  0  0
  9 16  1  1  0  0  0
 16 15  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  1  1  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 13 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 20  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  9 15  1  6  0  0  0
  6 33  1  6  0  0  0
 10 34  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM031916

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O9/c1-6-7-17(26)31-15-9-22(10-28-13(3)24)16(8-12(15)2)32-20-18(27)19(30-14(4)25)21(22,5)23(20)11-29-23/h8,15-16,18-20,27H,6-7,9-11H2,1-5H3/t15-,16+,18+,19+,20+,21+,22+,23-/m0/s1

> <INCHI_KEY>
QAZLVSRKBUTUHB-MXINJKJASA-N

> <FORMULA>
C23H32O9

> <MOLECULAR_WEIGHT>
452.4948

> <EXACT_MASS>
452.204632622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.464419421194265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl butanoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.7324184606666655

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072305054496205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64197376916336

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
108.99459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Butanoylneosolaniol

> <CAS>
98813-18-4

$$$$