Mrv0541 02241212312D          

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M  END
> <DATABASE_ID>
T3D3712

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)C12OCCC(=CC(=O)OCC34CCC(C)=CC3OC3CC(OC(=O)C=CC=C1)C4(C)C31CO1)C2O

> <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

> <INCHI_KEY>
MUACSCLQRGEGOE-UHFFFAOYSA-N

> <FORMULA>
C29H36O9

> <MOLECULAR_WEIGHT>
528.5907

> <EXACT_MASS>
528.23593275

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
53.6086499422407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
124.05000000000003

> <JCHEM_REFRACTIVITY>
137.7867

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
satratoxin-H

> <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

$$$$