Mrv0541 05061304522D          

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M  END
> <DATABASE_ID>
CHEM023451

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)

> <INCHI_KEY>
GOHLMBHZKWPJQG-UHFFFAOYSA-N

> <FORMULA>
C28H38N4O14S2

> <MOLECULAR_WEIGHT>
718.75

> <EXACT_MASS>
718.182593324

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
69.03576889529425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
0.013517276231210698

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.799091343796877

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.405911135933354

> <JCHEM_PKA_STRONGEST_BASIC>
9.538873840696333

> <JCHEM_POLAR_SURFACE_AREA>
308.52

> <JCHEM_REFRACTIVITY>
166.69710000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phytosulfokine b

> <CAS>
179667-63-1

$$$$