Mrv0541 02241212482D          

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    0.1527    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9192    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    3.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    3.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1754   -0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3754

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC2=C1OC1=C(O)C=CC(=C1)C(O)C13SSC4(C(O)C5=COC=CC(OC2=O)C5N4C1=O)C(=O)N3C

> <INCHI_IDENTIFIER>
InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-9-8-16-19(14)29(27)25(35)26(28,40-41-27)21(31)12-6-7-15(30)18(10-12)38-20-13(23(33)39-16)4-3-5-17(20)36-2/h3-11,16,19,21-22,30-32H,1-2H3

> <INCHI_KEY>
VASYTSFNISZKEL-UHFFFAOYSA-N

> <FORMULA>
C27H22N2O10S2

> <MOLECULAR_WEIGHT>
598.601

> <EXACT_MASS>
598.071586314

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.855605736631574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20,24,32-trihydroxy-16-methoxy-29-methyl-6,10,18-trioxa-26,27-dithia-2,29-diazaheptacyclo[23.2.2.1¹,⁴.1²,²⁵.1¹⁹,²³.0³,⁹.0¹²,¹⁷]dotriaconta-4,7,12(17),13,15,19,21,23(31)-octaene-11,28,30-trione

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9364601976666678

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.755424597925447

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.348444435295983

> <JCHEM_PKA_STRONGEST_BASIC>
-3.665327516203969

> <JCHEM_POLAR_SURFACE_AREA>
155.3

> <JCHEM_REFRACTIVITY>
145.6189

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20,24,32-trihydroxy-16-methoxy-29-methyl-6,10,18-trioxa-26,27-dithia-2,29-diazaheptacyclo[23.2.2.1¹,⁴.1²,²⁵.1¹⁹,²³.0³,⁹.0¹²,¹⁷]dotriaconta-4,7,12(17),13,15,19,21,23(31)-octaene-11,28,30-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3754

> <NAME>
Emestrin

> <CAS>
97816-62-1

> <SYNONYMS>
(1R,3S,9S,23S,24R,34R)-19,23,34-Trihydroxy-15-methoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo[22.4.2.11,4.12,24.112,16.118,22.03,9]tetratriaconta-4,7,12(33),13,15 ,18(32),19,21-octaene-11,29,31-trione

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Mycotoxin; Fungal Toxin; Natural Compound

$$$$