Mrv0541 06291323272D          

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M  END
> <DATABASE_ID>
CHEM030137

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12[C@@H](O)[C@@]3(C)O[C@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C3([C@@]3([H])C(C)=C5[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)[C@]5([H])[C@@]13[H])[C@@]24[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-11-14-7-9-27(4,34)20-16(21(14)35-25(11)32)13(3)19-17(20)18-22-28(5)10-8-15-12(2)26(33)36-24(15)30(19,22)29(6,37-28)23(18)31/h11-12,14-15,17-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,17-,18-,19-,20-,21-,22-,23+,24-,27-,28-,29+,30?/m0/s1

> <INCHI_KEY>
OVZIMEDUADJHPN-ADWZNWIFSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.6344

> <EXACT_MASS>
512.277403634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.09083832477988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,8S,9S,12S,13R,14R,15S,16R,17S,19R,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
1.7169181180000002

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.7492269942522

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69936802933685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928369741001383

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
132.51160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,9S,12S,13R,14R,15S,16R,17S,19R,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.0¹,¹⁷.0²,¹⁴.0⁴,¹³.0⁵,⁹.0¹⁹,²⁷.0²²,²⁶]heptacos-3-ene-7,24-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Anabsin

> <CAS>
72542-39-3

> <TYPES>
PFAS; Phytotoxin

$$$$