644073
  Mrv0541 02231215062D          

 34 40  0  0  1  0            999 V2000
    4.3078   -2.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -0.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    1.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -0.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7295   -0.9678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9670   -1.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1420   -1.6823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3796   -0.9678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9670   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    0.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7378   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -0.9678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3078    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4829    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9440   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 21  1  0  0  0  0
  8  2  1  6  0  0  0
  2 30  1  0  0  0  0
 18  3  1  1  0  0  0
  4 27  1  0  0  0  0
 12  5  1  1  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  1  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  6  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  1  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 31  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2932

> <DATABASE_NAME>
t3db

> <SMILES>
CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=C5C(O[C@@H]2[C@@]35CCN1CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1

> <INCHI_KEY>
RMRJXGBAOAMLHD-IHFGGWKQSA-N

> <FORMULA>
C29H41NO4

> <MOLECULAR_WEIGHT>
467.6401

> <EXACT_MASS>
467.303558805

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.11389565315854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11-trien-11-ol

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
3.5498807580676903

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.298024374194792

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.503441933795022

> <JCHEM_PKA_STRONGEST_BASIC>
12.535459044638307

> <JCHEM_POLAR_SURFACE_AREA>
62.160000000000004

> <JCHEM_REFRACTIVITY>
131.7623

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buprenorphine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2932

> <NAME>
Buprenorphine

> <CAS>
52485-79-7

> <SYNONYMS>
(-)-Buprenorphine; (−)-buprenorphine; 17-Cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol; 2-(N-Cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol; 2-[3-Cyclopropylmethyl-11-hydroxy-15-methoxy-(14R)-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7,9,11-trien-16-yl]-3,3-dimethyl-2-butanol; 21-Cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine; Addnok; Buprel; Buprenex; Buprenophine; Buprenorfina; Buprenorphinum; Buprigesic; Butrans; Morgesic; Norphin; Norspan; Probuphine; Subutex; Temgesic; Tidigesic

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic, Opioid; Narcotic; Narcotic Antagonist; Metabolite; Synthetic Compound

$$$$