Mrv0541 02241216362D          

 51 58  0  0  0  0            999 V2000
    2.9161    1.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   -0.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575   -2.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -0.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    1.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    0.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7091    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772    0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    1.8011    0.0000 C   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
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 51  1  0  0  0  0
 40 41  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023042

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3

> <INCHI_KEY>
HDXIQHTUNGFJIC-UHFFFAOYSA-N

> <FORMULA>
C39H62O12

> <MOLECULAR_WEIGHT>
722.9024

> <EXACT_MASS>
722.424127448

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
80.57072325921291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.4325441293333316

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.72014986006608

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100264625778417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837682076725

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
183.54879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ophiopogonin C'

> <CAS>
19057-67-1

$$$$