Mrv0541 05061306102D          

 54 59  0  0  0  0            999 V2000
   -1.9065    5.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1972    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    1.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    5.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3726    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0503    2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8663    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    3.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904    0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1172    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5863    0.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0956   -0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274    3.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    4.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4075    0.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    3.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097    1.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    2.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    2.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 27 12  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 29  1  0  0  0  0
 33 31  1  0  0  0  0
 34 23  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37 27  1  0  0  0  0
 37 34  1  0  0  0  0
 38  5  1  0  0  0  0
 38 14  1  0  0  0  0
 38 26  1  0  0  0  0
 38 34  1  0  0  0  0
 39  6  1  0  0  0  0
 39 15  1  0  0  0  0
 39 28  1  0  0  0  0
 40  7  1  0  0  0  0
 40 17  1  0  0  0  0
 40 26  1  0  0  0  0
 40 39  1  0  0  0  0
 41  8  1  0  0  0  0
 41 13  1  0  0  0  0
 41 21  1  0  0  0  0
 42 18  1  0  0  0  0
 43 22  1  0  0  0  0
 44 23  1  0  0  0  0
 45 27  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 19  1  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 35  1  0  0  0  0
 53 25  1  0  0  0  0
 53 36  1  0  0  0  0
 54 36  1  0  0  0  0
 54 41  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026683

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3

> <INCHI_KEY>
KWRQPASKWCJCPI-UHFFFAOYSA-N

> <FORMULA>
C41H70O13

> <MOLECULAR_WEIGHT>
770.9867

> <EXACT_MASS>
770.481642326

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
85.90181853887111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.3118366586666654

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.487023300914693

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.941088476335754

> <JCHEM_PKA_STRONGEST_BASIC>
-2.845433946964376

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
197.69250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginsenoside F5

$$$$