Mrv1572004261601352D          

 46 51  0  0  0  0            999 V2000
    0.2001    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3592    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425    0.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -2.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8060    1.7056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6128   -0.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0215    0.3709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8197   -3.2136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5827   -2.8998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6924   -2.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7674    0.7374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9118   -0.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -1.5782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0153    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5929    1.8347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3846    0.9335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0958    1.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2937   -3.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -0.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -4.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -3.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -1.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -3.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532    2.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -3.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -2.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -2.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264    1.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -1.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
 11  1  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  6  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 15 20  1  1  0  0  0
 21 18  1  0  0  0  0
 23  2  1  6  0  0  0
 23 14  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24  5  1  0  0  0  0
 24 10  1  1  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25  7  1  0  0  0  0
 25  9  1  6  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26  6  1  0  0  0  0
 26  9  1  0  0  0  0
 26 11  1  0  0  0  0
 27  8  1  0  0  0  0
 14 28  1  6  0  0  0
 16 29  1  1  0  0  0
 17 30  1  1  0  0  0
 18 31  1  1  0  0  0
 32 20  2  0  0  0  0
 33 22  2  0  0  0  0
 26 34  1  6  0  0  0
 35 10  1  0  0  0  0
 35 22  1  0  0  0  0
 36 12  1  0  0  0  0
 36 21  1  0  0  0  0
 37 20  1  0  0  0  0
 21 37  1  6  0  0  0
 12 38  1  1  0  0  0
 13 39  1  1  0  0  0
 14 40  1  1  0  0  0
 15 41  1  6  0  0  0
 16 42  1  6  0  0  0
 17 43  1  1  0  0  0
 18 44  1  6  0  0  0
 19 45  1  1  0  0  0
 21 46  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM030559

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC[C@@]3(O)C[C@@]1(CC3=C)[C@]([H])(C(=O)O[C@@]1([H])O[C@@]([H])(CO)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O)[C@]1([H])[C@]22CC[C@@]([H])(O)[C@]1(C)C(=O)OC2

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-11-7-25-9-26(11,34)6-3-13(25)24-5-4-14(28)23(2,22(33)35-10-24)19(24)15(25)20(32)37-21-18(31)17(30)16(29)12(8-27)36-21/h12-19,21,27-31,34H,1,3-10H2,2H3/t12-,13+,14+,15-,16-,17+,18-,19-,21+,23-,24-,25+,26+/m0/s1

> <INCHI_KEY>
DDEBJBVQDFATPL-SAYSAXKISA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.563

> <EXACT_MASS>
524.225761979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.94234309483137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2S,5R,8R,9R,10R,11R,17R)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylate

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.688472344666667

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173641348180304

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193750968016312

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9047391125934444

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999995

> <JCHEM_REFRACTIVITY>
122.75979999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,2S,5R,8R,9R,10R,11R,17R)-5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1⁵,⁸.0¹,¹⁰.0²,⁸]octadecane-9-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gibberellin A38 glucosyl ester

> <CAS>
36702-73-5

$$$$