Mrv1652306031608562D          

 40 45  0  0  1  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942   -2.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -3.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4518   -3.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210   -1.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040   -3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4366   -2.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1748   -3.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 15  1  1  1  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  6  0  0  0
 17  5  2  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25  3  1  1  0  0  0
 25  9  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  1  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 18 28  1  1  0  0  0
 23 29  1  6  0  0  0
 30 14  1  0  0  0  0
 30 27  1  0  0  0  0
 31 22  1  0  0  0  0
 27 31  1  1  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 18 34  1  6  0  0  0
 19 35  1  1  0  0  0
 20 36  1  6  0  0  0
 21 37  1  6  0  0  0
 22 38  1  6  0  0  0
 23 39  1  6  0  0  0
 24 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0052120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@]([H])(O)C[C@@]([H])(O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
QMQIQBOGXYYATH-IDABPMKMSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.08069619205672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-14',16'-diol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.623700380999998

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.318872264595267

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.449436263710375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7501835276837

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.7378

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-14',16'-diol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0052120

> <GENERIC_NAME>
Ruscogenin

$$$$