Mrv0541 02241221162D          

 26 30  0  0  1  0            999 V2000
   -0.4782   -3.9694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4710   -4.7949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1934   -3.5531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2442   -3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -4.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -4.7985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2993   -5.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -3.9694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2442   -2.7313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9514   -3.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -6.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -2.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -4.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -5.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -3.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -3.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -5.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2958   -3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246   -4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -4.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -4.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -2.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  1  0  0  0
  9 15  1  0  0  0  0
  3 13  1  1  0  0  0
  1  2  1  0  0  0  0
  6 14  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  6  0  0  0
  6 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  1  0  0  0
 18 22  1  6  0  0  0
 22 17  1  0  0  0  0
 22 23  2  0  0  0  0
  7 11  2  0  0  0  0
  7 24  1  0  0  0  0
 10 12  2  0  0  0  0
  3 25  1  0  0  0  0
 25 15  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024060

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)C=CC[C@@]21OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1

> <INCHI_KEY>
ZOWHLBOPCIHIHW-KQBHUUJHSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.375

> <EXACT_MASS>
330.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.48204936310678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadec-12-ene-9-carboxylic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.2699094306666674

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.32984793805357

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255557382102413

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049275069247206

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
85.20799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gibberellin A5

> <JCHEM_VEBER_RULE>
0

> <NAME>
Theasaponin A5

> <CAS>
929877-78-1

$$$$