Mrv0541 05061305092D          

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M  END
> <DATABASE_ID>
CHEM024342

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(/C)C(=O)OC1CN2CCCC2C1COC(=O)\C=C\C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO9/c1-4-16(2)27(34)38-22-14-29-13-5-6-21(29)20(22)15-35-23(30)12-9-18-7-10-19(11-8-18)37-28-26(33)25(32)24(31)17(3)36-28/h4,7-12,17,20-22,24-26,28,31-33H,5-6,13-15H2,1-3H3/b12-9+,16-4+

> <INCHI_KEY>
JGNHECWVLJXCSV-VCKSHETLSA-N

> <FORMULA>
C28H37NO9

> <MOLECULAR_WEIGHT>
531.5947

> <EXACT_MASS>
531.246831787

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.21621464724275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({[(2E)-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.9396624539999983

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.268696553937605

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.213873066301797

> <JCHEM_PKA_STRONGEST_BASIC>
9.013797418696376

> <JCHEM_POLAR_SURFACE_AREA>
134.99000000000004

> <JCHEM_REFRACTIVITY>
138.0216

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({[(2E)-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Petasinoside

> <CAS>
70474-34-9

$$$$