Mrv0541 02241220452D          

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    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026080

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=CC2=CCC3C4CC[C@H](C(=O)C5=CC=CC=C5)[C@@]4(C)CCC3[C@@]2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O3/c1-27-15-13-19(26(30)31-3)17-20(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)25(29)18-7-5-4-6-8-18/h4-9,17,21-24H,10-16H2,1-3H3/t21?,22?,23?,24-,27+,28+/m1/s1

> <INCHI_KEY>
AGWLVIYLIXLESA-GCUODRBBSA-N

> <FORMULA>
C28H34O3

> <MOLECULAR_WEIGHT>
418.5678

> <EXACT_MASS>
418.250794954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
49.05546492036214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,14S,15S)-14-benzoyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-5,7-diene-5-carboxylate

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
5.845050109333336

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.742236548558868

> <JCHEM_PKA_STRONGEST_BASIC>
-6.773413671116965

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
124.23810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,14S,15S)-14-benzoyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-5,7-diene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
MFA

$$$$