Mrv0541 02241211052D          

 49 54  0  0  0  0            999 V2000
   -3.0718    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505    1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    4.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    4.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    3.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    2.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868   -0.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    4.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -2.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -3.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206   -4.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3705   -4.7232    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 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  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 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  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
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 28 38  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 44  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 45  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 42 48  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029801

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(O)(CO)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O12/c1-18(2)36(47,17-39)14-21(40)19(3)20-9-10-33(5)23-7-8-24-34(6,31(46)49-30-29(45)28(44)27(43)22(15-38)48-30)25(41)13-26(42)37(24)16-35(23,37)12-11-32(20,33)4/h18-30,38-45,47H,7-17H2,1-6H3

> <INCHI_KEY>
JAWKFBIRZLWWEU-UHFFFAOYSA-N

> <FORMULA>
C37H62O12

> <MOLECULAR_WEIGHT>
698.881

> <EXACT_MASS>
698.424127448

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
77.24892363669909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-7,12,16-trimethyl-15-[3,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.11660439499999978

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.048577539684583

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.176543062619864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978593233599729

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
176.12680000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-7,12,16-trimethyl-15-(3,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyclopassifloside I

> <CAS>
292167-38-5

$$$$