Mrv0541 02241205402D          

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M  END
> <DATABASE_ID>
T3D3592

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)C1NC(=O)CNC(=O)C2CC3=C(NC4=CC(O)=CC=C34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(C(C)CC)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C39H54N10O11S/c1-5-18(3)31-36(57)42-15-29(52)43-26-17-61(60)38-22(21-10-9-20(50)12-23(21)46-38)13-24(33(54)41-16-30(53)47-31)44-37(58)32(19(4)6-2)48-35(56)27-8-7-11-49(27)39(59)25(14-28(40)51)45-34(26)55/h9-10,12,18-19,24-27,31-32,46,50H,5-8,11,13-17H2,1-4H3,(H2,40,51)(H,41,54)(H,42,57)(H,43,52)(H,44,58)(H,45,55)(H,47,53)(H,48,56)

> <INCHI_KEY>
CTYHFRWAIRSHQT-UHFFFAOYSA-N

> <FORMULA>
C39H54N10O11S

> <MOLECULAR_WEIGHT>
870.971

> <EXACT_MASS>
870.36942331

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
86.75416948790094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[13,34-bis(butan-2-yl)-22-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>
-0.19

> <JCHEM_LOGP>
-4.0435566309999995

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.142217077873237

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.391168159755937

> <JCHEM_PKA_STRONGEST_BASIC>
-5.529577316852756

> <JCHEM_POLAR_SURFACE_AREA>
320.18999999999994

> <JCHEM_REFRACTIVITY>
216.79760000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proamanullin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3592

> <NAME>
Proamanullin

> <CAS>
54532-46-6

> <SYNONYMS>
2-L-Proline-3-isoleucine-alpha-amanitin

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

$$$$