Mrv1652309112110502D          

 31 37  0  0  0  0            999 V2000
    8.0982    0.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3261    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0354    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -0.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658   -2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -2.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7282   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -0.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    1.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -0.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 10 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251470

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12CCC3(CC1C(C)(C)O)C1CC4=C5C(OC2C35CCN1CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3

> <INCHI_KEY>
OIJXLIIMXHRJJH-UHFFFAOYSA-N

> <FORMULA>
C26H35NO4

> <MOLECULAR_WEIGHT>
425.569

> <EXACT_MASS>
425.256608611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.65938861620155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(cyclopropylmethyl)-16-(2-hydroxypropan-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-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.284401769773857

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.972283422158561

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.41543993707953

> <JCHEM_PKA_STRONGEST_BASIC>
9.63102377249204

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
118.3686

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(cyclopropylmethyl)-16-(2-hydroxypropan-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-ol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0251470

> <GENERIC_NAME>
Diprenorphine

$$$$