Mrv1652310031620042D          

 38 42  0  0  1  0            999 V2000
   -0.7200    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.4853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9749   -0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.4093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2566   -0.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2969    0.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5228   -0.6528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6035    0.9952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6438    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.3357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0259    0.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307    0.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825   -1.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    2.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    2.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    2.1860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9904    0.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373    1.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890   -1.0299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631    0.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    0.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  1  0  0  0
 22 19  1  0  0  0  0
 23  7  1  1  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24  1  1  0  0  0  0
 24  9  1  0  0  0  0
 24 16  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 31 20  1  0  0  0  0
 31 22  1  0  0  0  0
 14 32  1  6  0  0  0
 16 33  1  6  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 19 36  1  6  0  0  0
 20 37  1  1  0  0  0
 38 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010341

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1(OC2=CC3=C(C[C@]4([H])N(C)CC[C@@]33CCCC[C@]43[H])C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17+,18+,19-,20+,22?,23-/m1/s1

> <INCHI_KEY>
YQAUTKINOXBFCA-JXZOLDDASA-N

> <FORMULA>
C23H31NO7

> <MOLECULAR_WEIGHT>
433.501

> <EXACT_MASS>
433.210052342

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.976999959163166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1R,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-1.3310599131007923

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218421662785381

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8504539739409545

> <JCHEM_PKA_STRONGEST_BASIC>
9.82224865999429

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000001

> <JCHEM_REFRACTIVITY>
110.09269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1R,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010341

> <GENERIC_NAME>
Dextrorphan O-glucuronide

$$$$