Mrv0541 02241207492D          

 34 39  0  0  0  0            999 V2000
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    0.3573   -2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0724   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5010    1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5010   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028543

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC34C)C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3

> <INCHI_KEY>
SSHDNSCEQSPWIM-UHFFFAOYSA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.668

> <EXACT_MASS>
468.323959896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.13043589050348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-16,22-dione

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.464988094000001

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48941909028516

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.79054970905003

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351054164934165

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
132.29179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-16,22-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glabrolide

> <CAS>
10401-33-9

$$$$