Mrv0541 01081304142D          

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M  END
> <DATABASE_ID>
FDB014471

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12C3[C@H]4C=C(C)[C@@]5(C6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)C45)C3C(C)=C1[C@H]1OC(=O)[C@@H](C)C1CC[C@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16?,17-,18+,20?,21?,22-,23-,24?,25?,28-,29-,30+/m0/s1

> <INCHI_KEY>
PZHWYURJZAPXAN-BPLZWQIUSA-N

> <FORMULA>
C30H40O6

> <MOLECULAR_WEIGHT>
496.635

> <EXACT_MASS>
496.282489012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.71645193145527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,8S,12S,13R,15S,17S,20S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0¹,¹⁶.0²,¹⁴.0⁴,¹³.0⁵,⁹.0²⁰,²⁴]hexacosa-3,25-diene-7,22-dione

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.383838436333334

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.021445069423457

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41873708920738

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9139101124541504

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
133.9821

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,8S,12S,13R,15S,17S,20S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0¹,¹⁶.0²,¹⁴.0⁴,¹³.0⁵,⁹.0²⁰,²⁴]hexacosa-3,25-diene-7,22-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014471

> <GENERIC_NAME>
Absinthin

$$$$