Mrv0541 02241205402D          

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M  END
> <DATABASE_ID>
T3D3590

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H54N10O13S/c1-4-17(2)31-36(59)42-12-29(54)43-25-16-63(62)38-21(20-7-5-6-8-22(20)46-38)10-23(33(56)41-13-30(55)47-31)44-37(60)32(18(3)27(52)15-50)48-35(58)26-9-19(51)14-49(26)39(61)24(11-28(40)53)45-34(25)57/h5-8,17-19,23-27,31-32,46,50-52H,4,9-16H2,1-3H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)

> <INCHI_KEY>
BOHCOUQZNDPURZ-UHFFFAOYSA-N

> <FORMULA>
C39H54N10O13S

> <MOLECULAR_WEIGHT>
902.97

> <EXACT_MASS>
902.359252554

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
88.63216918718607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[34-(butan-2-yl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ⁴-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0⁶,¹⁰.0¹⁸,²⁶.0¹⁹,²⁴]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-7.357714419

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.395453918199605

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.004597187396145

> <JCHEM_POLAR_SURFACE_AREA>
360.65

> <JCHEM_REFRACTIVITY>
219.32600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amaninamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3590

> <NAME>
Amaninamide

> <CAS>
58311-65-2

> <SYNONYMS>
4-(2-mercapto-L-tryptophan)-alpha-amanitin

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

$$$$