Mrv0541 02241209042D          

 47 51  0  0  0  0            999 V2000
   -3.9617   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -3.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -0.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -3.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -1.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    0.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    1.0449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -4.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -0.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6785   -0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616    3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429    2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    4.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    3.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490    2.1304    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
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 29  1  0  0  0  0
 26 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 47  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032765

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(OO)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+

> <INCHI_KEY>
JFTBERIHMIFXML-FMIVXFBMSA-N

> <FORMULA>
C36H62O11

> <MOLECULAR_WEIGHT>
670.8709

> <EXACT_MASS>
670.429212826

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
75.19740185271456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(4E)-6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.6301233393333314

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.310310646835642

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.582405810695553

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8389145609404967

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
174.54060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4E)-6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginsenoside Rh6

> <CAS>
343780-67-6

$$$$