Mrv1572004161622422D          

 43 48  0  0  0  0            999 V2000
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   11.2092    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    1.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5492    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8011    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    2.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3230    2.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371    2.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342    1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    2.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5175    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7859    1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075    0.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159   -1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3642    1.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872    2.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5050   -2.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813    0.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    3.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 17  1  1  0  0  0  0
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 43 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002681

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C1=C([H])\C(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)\C([H])=C4\CCOC(C(C)O)(C4O)C([H])=C1[H])C2(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4-,9-5+,19-13-

> <INCHI_KEY>
MUACSCLQRGEGOE-ZIIUQZJPSA-N

> <FORMULA>
C29H36O9

> <MOLECULAR_WEIGHT>
528.598

> <EXACT_MASS>
528.235932739

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.61643143344307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(19'Z,21'Z)-27'-hydroxy-23'-(1-hydroxyethyl)-9',15'-dimethyl-4',12',17',24'-tetraoxaspiro[oxirane-2,14'-pentacyclo[21.3.1.1¹³,¹⁶.0⁶,¹¹.0⁶,¹⁵]octacosane]-1',9',19',21'-tetraene-3',18'-dione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
1.7966961316666654

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.245215215043551

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.17321877455932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1920133812987954

> <JCHEM_POLAR_SURFACE_AREA>
124.05000000000001

> <JCHEM_REFRACTIVITY>
137.78669999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19'Z,21'Z)-27'-hydroxy-23'-(1-hydroxyethyl)-9',15'-dimethyl-4',12',17',24'-tetraoxaspiro[oxirane-2,14'-pentacyclo[21.3.1.1¹³,¹⁶.0⁶,¹¹.0⁶,¹⁵]octacosane]-1',9',19',21'-tetraene-3',18'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3712

> <NAME>
Satratoxin H

> <CAS>
53126-64-0

> <SYNONYMS>
(4E,9R,10E,12Z,16R,16aS,17R,18R,19aR,23aR,25R)-25-hydroxy-9-[(1S)-1-hydroxyethyl]-16a,21-dimethyl-6,7,16,16a,22,23-hexahydro-3H,18H,19aH-spiro[5,9:16,18-dimethano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,14(9H)-dione

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound; PFAS

$$$$