Mrv1652309032200342D          

 20 23  0  0  1  0            999 V2000
    4.0907   -0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    0.8217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8355    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    2.2045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5074    2.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    2.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    1.5487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3147    2.2499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2112    3.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    1.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4056    1.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  6  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 14 20  1  0  0  0  0
 20  7  1  6  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H](O)C[C@H](O)[C@]23[C@H]4[C@H](OCC4=CC[C@@H]12)OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-12,16-17H,4-6H2,1-2H3/t8-,9+,10-,11+,12+,15-/m0/s1

> <INCHI_KEY>
OWJATCNSNAVKNO-XBXRNYETSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.32

> <EXACT_MASS>
280.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.183242208287687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4R,6S,12R,15S)-2,4-dihydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0^{1,6}.0^{12,15}]pentadec-8-en-14-one

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.08781409566666577

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.904057965807855

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.153056561954124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9633792808364134

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
69.9628

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,6S,12R,15S)-2,4-dihydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0^{1,6}.0^{12,15}]pentadec-8-en-14-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0163826

> <GENERIC_NAME>
(1r,2s,4r,6s,12r,15s)-2,4-dihydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.0¹,⁶.0¹²,¹⁵]pentadec-8-en-14-one

$$$$