Mrv0541 02241208502D          

 28 30  0  0  0  0            999 V2000
    1.0702   -1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    0.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809    0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -1.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228    0.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    1.8531    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
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  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
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023320

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(CCC2=CC(=O)C(CC12C)=C(C)C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O7/c1-10(2)13-8-21(4)11(3)15(6-5-12(21)7-14(13)23)27-20-19(26)18(25)17(24)16(9-22)28-20/h7,11,15-20,22,24-26H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
AVZCSGMWWXMJEA-UHFFFAOYSA-N

> <FORMULA>
C21H32O7

> <MOLECULAR_WEIGHT>
396.4746

> <EXACT_MASS>
396.214803378

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.7110336403704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4a,5-dimethyl-3-(propan-2-ylidene)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
1.030579239

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200071343498145

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210559730574012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835427910503

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
102.93399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a,5-dimethyl-3-(propan-2-ylidene)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6,7,8-tetrahydro-4H-naphthalen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isopetasoside

> <CAS>
69809-29-6

$$$$