Mrv0541 05061311172D          

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M  END
> <DATABASE_ID>
CHEM032961

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)

> <INCHI_KEY>
QRLBQXQEGMBXFM-UHFFFAOYSA-N

> <FORMULA>
C28H43N5O12S

> <MOLECULAR_WEIGHT>
673.732

> <EXACT_MASS>
673.262892555

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
65.60694581321823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-({4-[(carboxymethyl)carbamoyl]-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-yl}sulfinyl)-4-hydroxypentanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-7.99587548538726

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.9929907230346577

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.047283273296848

> <JCHEM_PKA_STRONGEST_BASIC>
8.795536373322744

> <JCHEM_POLAR_SURFACE_AREA>
286.93999999999994

> <JCHEM_REFRACTIVITY>
161.85160000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-7-isopropyl-3-methyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-ylsulfinyl]-4-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ustiloxin A

> <CAS>
141044-51-1

$$$$