Mrv0541 02241212392D          

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    4.1937   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3732

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C(CCC3(O)C22OC2C1O)C1OC(C)(C)C2CC3C(=C)CC5=C(Cl)C=C6NC4=C1C6=C5C23O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3

> <INCHI_KEY>
JDUWHZOLEDOQSR-UHFFFAOYSA-N

> <FORMULA>
C37H44ClNO6

> <MOLECULAR_WEIGHT>
634.201

> <EXACT_MASS>
633.285715852

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
70.98215693106961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.320850389666667

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.244292664582819

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.726915026466788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.429814488888744

> <JCHEM_POLAR_SURFACE_AREA>
107.47000000000001

> <JCHEM_REFRACTIVITY>
168.94620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penitrem A

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3732

> <NAME>
Penitrem A

> <CAS>
12627-35-9

> <SYNONYMS>
Penitrem a; penitrem A; Tremortin; Tremortin A

> <TYPES>
Organic Compound; Organochloride; Ether; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

$$$$