Mrv1572004261603302D          

 50 55  0  0  0  0            999 V2000
    1.2484    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    3.8075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6647    1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    4.6029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0044    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    1.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    3.2024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6196    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    4.4314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9023    3.7903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8527    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    4.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -0.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    5.3386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    1.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    1.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267   -0.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -0.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    3.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    0.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    0.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    1.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    3.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    2.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    2.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    4.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    3.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764    4.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    5.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    2.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    5.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    3.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  1  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28  2  1  0  0  0  0
 29  4  1  0  0  0  0
 30 13  1  0  0  0  0
 14 31  1  6  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 20 37  1  6  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 25  2  0  0  0  0
 41 26  2  0  0  0  0
 42 27  2  0  0  0  0
 43  5  1  0  0  0  0
 43 25  1  0  0  0  0
 44 23  1  0  0  0  0
 44 26  1  0  0  0  0
 45 24  1  0  0  0  0
 45 27  1  0  0  0  0
  5 46  1  6  0  0  0
 14 47  1  1  0  0  0
 20 48  1  1  0  0  0
 23 49  1  6  0  0  0
 24 50  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM033040

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(O)C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C2=C(C(O)=C(O)C(O)=C32)C2=C(O)C(O)=C(O)C=C2C(=O)O[C@@]([H])(CO)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20-,23+,24+/m0/s1

> <INCHI_KEY>
PPUHUWSVCUJGTD-QWVITOFASA-N

> <FORMULA>
C27H20O18

> <MOLECULAR_WEIGHT>
632.439

> <EXACT_MASS>
632.064963804

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.87885673147142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,24S,25S,29S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
-0.41725373433333324

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.755850814770209

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2434615959886175

> <JCHEM_PKA_STRONGEST_BASIC>
-5.356890359953938

> <JCHEM_POLAR_SURFACE_AREA>
321.66

> <JCHEM_REFRACTIVITY>
142.0789

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,24S,25S,29S)-7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Castalin

> <CAS>
19086-75-0

$$$$