Mrv2104 08242114232D          

 25 29  0  0  1  0            999 V2000
   -1.6741    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9596   -0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9596    0.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2450   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2451    1.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1839    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -0.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3107    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    2.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 11  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 20  1  6  0  0  0
 18 20  1  6  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002057

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC[C@@]34CC(CC[C@@]3(C)[C@]11CCC([C@@H]2C)C(=O)O1)[C@@](O)(CO)C4

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-12-14-4-8-20(24-16(14)22)15(12)5-7-18-9-13(3-6-17(18,20)2)19(23,10-18)11-21/h12-15,21,23H,3-11H2,1-2H3/t12-,13?,14?,15+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
XCVYSZKHDFAIHD-NGTVOIFHSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1263372687027332e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.78385650362578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,6R,8S,11R,12R)-6-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-15-oxapentacyclo[11.2.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-14-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.1074892676666668

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.309175540838966

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.684916191881502

> <JCHEM_PKA_STRONGEST_BASIC>
-3.075757797732578

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
88.81839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6R,8S,11R,12R)-6-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-15-oxapentacyclo[11.2.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-14-one

> <JCHEM_VEBER_RULE>
0

$$$$