Mrv0541 02241210072D          

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M  END
> <DATABASE_ID>
CHEM032020

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H51N9O12/c1-21(2)34-39(59)43-18-33(55)45-29(20-52)37(57)47-28(42(62)63)17-23-19-51(30-7-4-3-6-25(23)30)35(40(60)48-34)49-36(56)27(16-22-9-11-24(53)12-10-22)46-38(58)31-8-5-15-50(31)41(61)26-13-14-32(54)44-26/h3-4,6-7,9-12,19,21,26-29,31,34-35,52-53H,5,8,13-18,20H2,1-2H3,(H,43,59)(H,44,54)(H,45,55)(H,46,58)(H,47,57)(H,48,60)(H,49,56)(H,62,63)

> <INCHI_KEY>
IPOLXDNCMOVXCP-UHFFFAOYSA-N

> <FORMULA>
C42H51N9O12

> <MOLECULAR_WEIGHT>
873.9074

> <EXACT_MASS>
873.365718141

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.93707220697414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-2.1082174820000024

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.445337274896167

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6173828494032194

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9583315868517674

> <JCHEM_POLAR_SURFACE_AREA>
306.69999999999993

> <JCHEM_REFRACTIVITY>
218.54940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-5-isopropyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lyciumin A

> <CAS>
125708-06-7

$$$$