Mrv1652306031607002D          

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M  END
> <DATABASE_ID>
CHEM043521

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1CCCC(OC2CCC(C(C)O2)N(C)C)C(C)C(=O)C2CC3C4CC(CC4CCC3C2CC(=O)O1)OC1CC(C)C(OC)C(OC)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H71NO9/c1-10-27-12-11-13-35(52-38-17-16-34(43(5)6)25(4)49-38)24(3)39(45)33-21-31-29(32(33)22-37(44)51-27)15-14-26-19-28(20-30(26)31)50-36-18-23(2)40(46-7)42(48-9)41(36)47-8/h23-36,38,40-42H,10-22H2,1-9H3

> <INCHI_KEY>
RQOIAWYOVOXMST-UHFFFAOYSA-N

> <FORMULA>
C42H71NO9

> <MOLECULAR_WEIGHT>
734.028

> <EXACT_MASS>
733.51288287

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.38072650412074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-[(2,3,4-trimethoxy-5-methylcyclohexyl)oxy]-icosahydro-1H-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
6.418197286333334

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.209466617653412

> <JCHEM_PKA_STRONGEST_BASIC>
8.561483449591126

> <JCHEM_POLAR_SURFACE_AREA>
101.99000000000002

> <JCHEM_REFRACTIVITY>
199.0406

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-14-methyl-2-[(2,3,4-trimethoxy-5-methylcyclohexyl)oxy]-octadecahydro-1H-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Spinosad

> <CAS>
168316-95-8

$$$$