Mrv0541 01241302312D          

 42 47  0  0  0  0            999 V2000
   -2.5536   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -9.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680  -10.7054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5536  -11.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391  -10.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -9.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1246   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246  -11.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102  -10.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -9.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4102   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -9.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3043   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -9.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -8.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7332   -6.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0188   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -6.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -6.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -8.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -9.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536  -11.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680  -11.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043  -10.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970   -9.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -9.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259   -9.8804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1259  -10.7054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4115  -11.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6970  -10.7054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9825  -11.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114  -11.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404  -11.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404   -9.4679    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  6 23  1  1  0  0  0
 20 24  1  0  0  0  0
 19 25  1  6  0  0  0
 18 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  3 39  1  1  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 13 31  1  6  0  0  0
 10 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM031327

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)C2=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23?,24?,25+,27+,28-,29+,32+,33-,34-,35+/m1/s1

> <INCHI_KEY>
GCGPCEUHJCFZIV-DRQOBSTJSA-N

> <FORMULA>
C35H54O7

> <MOLECULAR_WEIGHT>
586.7991

> <EXACT_MASS>
586.386954082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
67.19380869746644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.9920674

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.246264981983844

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.659392579909198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
160.7322

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
18-Dehydroursolic acid 3-arabinoside

> <CAS>
356785-74-5

$$$$