Mrv1652306031609502D          

 54 61  0  0  1  0            999 V2000
    4.3571   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7105   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    4.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    0.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    3.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.2359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3405    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7125    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -2.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8883   -1.7655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4891   -2.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4203    0.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.9576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3369   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -1.2475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7113    0.2137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6478   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -0.0547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2429    1.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5642    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4298   -0.3656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2578    3.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -3.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -2.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -2.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -1.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616   -0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376   -0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -0.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    0.7600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    1.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -2.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -1.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942   -1.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -1.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17  6  1  0  0  0  0
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 18 14  1  0  0  0  0
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 22 18  2  0  0  0  0
 24 23  1  0  0  0  0
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 26 19  2  0  0  0  0
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 27 24  1  0  0  0  0
 27 28  1  6  0  0  0
 29 25  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31  3  1  0  0  0  0
 32  4  1  1  0  0  0
 32 20  1  0  0  0  0
 32 31  1  0  0  0  0
 33 10  1  6  0  0  0
 33 15  1  0  0  0  0
 33 21  1  0  0  0  0
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 34 22  1  6  0  0  0
 34 30  1  0  0  0  0
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 36 13  1  0  0  0  0
 36 16  1  0  0  0  0
 36 21  1  0  0  0  0
 23 37  1  1  0  0  0
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 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 32 42  1  6  0  0  0
 43  5  1  0  0  0  0
 35 43  1  6  0  0  0
 44 19  1  0  0  0  0
 29 44  1  1  0  0  0
 45 27  1  0  0  0  0
 45 29  1  0  0  0  0
 46 26  1  0  0  0  0
 46 30  1  0  0  0  0
 20 47  1  1  0  0  0
 21 48  1  6  0  0  0
 23 49  1  6  0  0  0
 24 50  1  1  0  0  0
 25 51  1  1  0  0  0
 27 52  1  6  0  0  0
 29 53  1  6  0  0  0
 30 54  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045944

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12OC3=C(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO10/c1-31(2,3)32(4,42)20-15-33-10-11-35(20,43-5)30-34(33)12-13-36(16-17-6-7-17)21(33)14-18-8-9-19(26(46-30)22(18)34)44-29-25(39)23(37)24(38)27(45-29)28(40)41/h8-9,17,20-21,23-25,27,29-30,37-39,42H,6-7,10-16H2,1-5H3,(H,40,41)/t20-,21-,23+,24+,25-,27+,29-,30-,32+,33-,34+,35-/m1/s1

> <INCHI_KEY>
CZULHKGIAJASAA-WWIHBJMFSA-N

> <FORMULA>
C35H49NO10

> <MOLECULAR_WEIGHT>
643.774

> <EXACT_MASS>
643.335646782

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.84970281919504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
-0.6467824295412786

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214776765131406

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674238825555483

> <JCHEM_PKA_STRONGEST_BASIC>
9.841129109867357

> <JCHEM_POLAR_SURFACE_AREA>
158.37999999999997

> <JCHEM_REFRACTIVITY>
163.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Buprenorphine, 6-glucuronide

> <CAS>
101224-22-0

$$$$