Mrv1652304282201102D          

 21 25  0  0  1  0            999 V2000
    0.3188    0.4705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1036    0.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4169    1.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2686    2.0624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4512    1.9512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0285    1.2427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7760    1.4257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8504    2.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0920    2.5721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7525    3.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    1.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    2.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    1.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    1.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -0.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
  8 10  1  6  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  6  0  0  0
  6 13  1  6  0  0  0
  5 14  1  6  0  0  0
  4 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  1 21  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0051972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1

> <INCHI_KEY>
CCAZWUJBLXKBAY-ULZPOIKGSA-N

> <FORMULA>
C15H18O6

> <MOLECULAR_WEIGHT>
294.303

> <EXACT_MASS>
294.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.05085406715388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'R,3'S,5'R,7'R,8'S,9'R,12'R)-2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^{2,7}.0^{3,5}]dodecane]-11'-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.6623660140000003

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.691762241604096

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692023026665279

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4424907047101714

> <JCHEM_POLAR_SURFACE_AREA>
91.82000000000001

> <JCHEM_REFRACTIVITY>
67.4668

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'R,3'S,5'R,7'R,8'S,9'R,12'R)-2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^{2,7}.0^{3,5}]dodecane]-11'-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0051972

> <GENERIC_NAME>
Tutin

$$$$