Mrv2104 06072104352D          

 30 35  0  0  1  0            999 V2000
   21.5751  -12.5140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9238  -13.2617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0483  -11.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7456  -13.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8700  -11.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2187  -12.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2285  -13.1526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6333  -13.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7376  -12.4264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4573  -13.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0562  -12.2992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6880  -12.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5259  -11.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3848  -11.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2329  -11.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0076  -12.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0220  -13.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2421  -13.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3432  -11.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1014  -13.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9168  -12.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8552  -10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4752  -13.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7789  -13.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5097  -13.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6848  -13.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7560  -14.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8749  -14.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4443  -13.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1205  -12.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  7 12  1  1  0  0  0
 13 14  1  0  0  0  0
  7  9  1  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  4  1  0  0  0  0
  5 19  2  0  0  0  0
  2 20  1  6  0  0  0
  9 21  1  6  0  0  0
 14 22  1  6  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002056

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC[C@@]34C[C@H](C[C@H](O)[C@@]3([H])[C@]1(C)CC(=O)C1=C2C=CO1)C1(COC(C)(C)O1)C4

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-20(2)27-12-23(28-20)11-22-6-4-15-14-5-7-26-18(14)17(25)10-21(15,3)19(22)16(24)8-13(23)9-22/h5,7,13,15-16,19,24H,4,6,8-12H2,1-3H3/t13-,15+,16-,19-,21+,22-,23?/m0/s1

> <INCHI_KEY>
PBWMBXWDLWAMRM-VVXAZOIHSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.488

> <EXACT_MASS>
386.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4455188440362344e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
74.58808160428856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,4'S,12'R,13'R,14'S,16'R)-14'-hydroxy-5,5,12'-trimethyl-8'-oxaspiro[1,4-dioxolane-2,17'-pentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadecane]-5'(9'),6'-dien-10'-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.082219709333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.11150979122096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.85731131515934

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842410921240255

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
102.9821

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,4'S,12'R,13'R,14'S,16'R)-14'-hydroxy-5,5,12'-trimethyl-8'-oxaspiro[1,4-dioxolane-2,17'-pentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadecane]-5'(9'),6'-dien-10'-one

> <JCHEM_VEBER_RULE>
0

$$$$