Mrv1652306031609452D          

 43 48  0  0  1  0            999 V2000
    2.0485   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815    1.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1857   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523    0.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4502    0.1783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1818    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374    2.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0446    1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    4.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5364    3.7630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1767    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3345    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827    2.9780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9594    2.2958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8357    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    3.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1664    1.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9091   -0.4092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    5.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    3.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    4.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424    2.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    0.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.6381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    4.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    3.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6300    4.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    3.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    2.6104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  1  0  0  0
 24 21  1  0  0  0  0
 25  1  1  0  0  0  0
 25  8  1  0  0  0  0
 25 12  1  0  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
 29 22  2  0  0  0  0
 30 22  1  0  0  0  0
 31  2  1  0  0  0  0
 31 13  1  0  0  0  0
 14 32  1  6  0  0  0
 23 32  1  6  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34 20  1  0  0  0  0
 34 23  1  0  0  0  0
 11 35  1  1  0  0  0
 12 36  1  6  0  0  0
 14 37  1  1  0  0  0
 16 38  1  1  0  0  0
 17 39  1  6  0  0  0
 18 40  1  6  0  0  0
 20 41  1  1  0  0  0
 21 42  1  1  0  0  0
 23 43  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045855

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@]2([H])O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3,5,11-12,14,16-18,20-21,23,26-28H,4,6-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1

> <INCHI_KEY>
WBVBRJPPWYRNPU-HSCJLHHPSA-N

> <FORMULA>
C24H31NO9

> <MOLECULAR_WEIGHT>
477.51

> <EXACT_MASS>
477.199881582

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.820429196614526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-2.6328279774676697

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.227986313284505

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.902156993995679

> <JCHEM_PKA_STRONGEST_BASIC>
9.330525398820528

> <JCHEM_POLAR_SURFACE_AREA>
138.15

> <JCHEM_REFRACTIVITY>
115.92279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dihydrocodeine, 6-glucuronide

> <CAS>
88480-40-4

$$$$