Mrv2104 08242109082D          

 25 28  0  0  1  0            999 V2000
    3.0405    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8286   -1.0014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3961   -0.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8647    0.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4695    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413   -0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    1.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -1.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    1.8337    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
  2  4  1  0  0  0  0
  4  5  2  0  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  2  0  0  0  0
  4  9  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  7  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 10 22  1  1  0  0  0
 11 23  1  1  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002038

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1=C(O)C(O)=C2C(=C1)[C@H]1OC(=O)[C@@]22CCCC(C)(C)[C@@H]2[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16-,17+,20+/m1/s1

> <INCHI_KEY>
UXVPWKDITRJELA-WWNBULGVSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0066147329849131214

> <JCHEM_AVERAGE_POLARIZABILITY>
37.30616183089765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8R,9S,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.5783442653333317

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.800377378219526

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17673808522416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3460793334908083

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
92.71359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8R,9S,10S)-3,4,9-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$