Mrv0541 01111301522D          

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   -4.7387    6.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5251    6.5081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3097    6.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3097    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    5.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1676    5.4281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8821    5.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5965    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5965    4.6031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1676    4.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030663

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H](CC(O)=O)[C@]1(C)CC=C2C(C(O)=O)=C(C[C@]34CC[C@H](O3)C(C)(C)C4=O)C[C@@H](O)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-13(10-18(27)28)23(4)8-6-15-19(20(29)30)14(11-16(26)24(15,23)5)12-25-9-7-17(32-25)22(2,3)21(25)31/h6,13,16-17,26H,7-12H2,1-5H3,(H,27,28)(H,29,30)/t13-,16-,17+,23+,24+,25+/m1/s1

> <INCHI_KEY>
XOLYVYHBERHQBZ-FMNVCWJRSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.5333

> <EXACT_MASS>
446.230453442

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.47517423745387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-7-hydroxy-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.8948703579999995

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.773573448766323

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.094203356986784

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3565655176447099

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
117.23369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycinoeclepin A

> <CAS>
83216-10-8

$$$$