Mrv1533007131514082D          

 29 33  0  0  1  0            999 V2000
    2.4308   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5349    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267   -0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    0.8296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5426    0.9233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2733   -0.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5510    0.0089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3379   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -0.7279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9349    0.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3859   -0.0141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7409    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835   -0.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579   -1.6947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7571    0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   -0.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868    1.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.8924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -0.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -0.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  1  0  0  0
 16  1  1  1  0  0  0
 16  5  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  6  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  1  0  0  0
 18 10  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 18 24  1  6  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 10 26  1  6  0  0  0
 11 27  1  1  0  0  0
 12 28  1  6  0  0  0
 13 29  1  1  0  0  0
M  CHG  1  22  -1
M  END
> <DATABASE_ID>
CHEM041857

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@@]3(C[C@]1(O)CO)[C@@]([H])(CC2)C12CCC[C@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O6/c1-16-5-2-6-19(25-15(16)23)11-4-3-10-7-17(11,8-18(10,24)9-20)12(13(16)19)14(21)22/h10-13,20,24H,2-9H2,1H3,(H,21,22)/p-1/t10-,11-,12-,13-,16+,17-,18+,19?/m1/s1

> <INCHI_KEY>
OXEMPUBMLFVGQQ-XAGBHBTISA-M

> <FORMULA>
C19H25O6

> <MOLECULAR_WEIGHT>
349.404

> <EXACT_MASS>
349.165662105

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92024401698967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5R,6R,8R,9S,10R,11S)-6-hydroxy-6-(hydroxymethyl)-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.7766594716666662

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.685464827921201

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.226820524436847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.075766535749131

> <JCHEM_POLAR_SURFACE_AREA>
106.89000000000001

> <JCHEM_REFRACTIVITY>
96.84869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,6R,8R,9S,10R,11S)-6-hydroxy-6-(hydroxymethyl)-11-methyl-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
16, 17-dihydro-16α, 17-dihydroxy GA9

$$$$