Mrv0541 02241215142D          

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    1.0176   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2687   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4436    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033269

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C)C(=O)OC(CC=C(C)C)C(=C)C1C(O)C2OC2(C)C(=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-8-12(4)21(26)28-15(10-9-11(2)3)13(5)16-17(24)20-22(7,29-20)19(25)18(16)27-14(6)23/h8-9,15-18,20,24H,5,10H2,1-4,6-7H3/b12-8-

> <INCHI_KEY>
NTVBUJOKRXFMAK-WQLSENKSSA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.4694

> <EXACT_MASS>
406.199153314

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20354504330806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(acetyloxy)-2-hydroxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.064162024333335

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.108791020145059

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059173698504413

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3798681105865622

> <JCHEM_POLAR_SURFACE_AREA>
102.43

> <JCHEM_REFRACTIVITY>
106.7573

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(acetyloxy)-2-hydroxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,3R,4R,5S,6S,8x)-1-Acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one

> <CAS>
348113-03-1

$$$$