Structure #1
  Mrv0541 02241222362D          

 43 47  0  0  0  0            999 V2000
    2.5663    2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    1.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5663    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.2568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2719    1.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9864    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    3.0723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4158    2.2568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2040    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    3.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4158    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    4.1719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4434    4.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9277    4.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6334    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480    4.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0628    4.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0628    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683    4.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3297    5.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158    1.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    3.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    1.1022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4619    1.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    2.3397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9670    1.1022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6815    0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    0.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2525   -0.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6815    2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    3.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 29  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  6  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 31  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2  1  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 24 28  1  6  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
  3 32  1  1  0  0  0
 33 32  1  1  0  0  0
 38 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 35 42  1  1  0  0  0
 40 36  1  0  0  0  0
 36 38  1  0  0  0  0
 36 37  1  1  0  0  0
 38 39  1  6  0  0  0
 40 41  1  6  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00777

> <DATABASE_NAME>
YMDB

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC=C4[C@]5([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]5(C)CC[C@]34[H])C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-10,19-21,23,25-32,35-38H,11-18H2,1-6H3/b8-7+/t20-,21+,23-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1

> <INCHI_KEY>
MKZPNGBJJJZJMI-GBLVNJONSA-N

> <FORMULA>
C34H54O6

> <MOLECULAR_WEIGHT>
558.789

> <EXACT_MASS>
558.39203946

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.10699112713189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
4.861571343333335

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090024863655

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561280661553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428539253

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
159.545

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergosteryl 3-β-D-glucoside

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00777

> <GENERIC_NAME>
ergosteryl 3-beta-D-glucoside

$$$$