Mrv0541 08251414092D          

 52 58  0  0  1  0            999 V2000
    4.1612    3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    3.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    4.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -2.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727   -2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3702   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    2.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    3.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0142    1.3545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3550    1.2019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0608    2.2218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6343    1.8323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8566    3.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1291    3.4317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6035    2.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3496    2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    1.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8068   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013    2.7440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6789    1.4148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6599    2.6662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1088    1.8288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7130    1.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    4.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5650    0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033    0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    4.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803    4.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1460    0.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    0.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068    0.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    1.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    2.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    3.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    3.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149    1.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  0  0  0  0
 19 10  2  0  0  0  0
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 20 14  1  0  0  0  0
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 51 27  1  0  0  0  0
 28 52  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3077

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12C[C@@]3(O)[C@]([H])(OC(=O)C4=CC=CC=C4)[C@]1([H])[C@@](C[C@]3([H])OC)(OC(C)=O)[C@@]1([H])[C@]([H])(OC)[C@@]3([H])[C@]22C1([H])N(C)C[C@]3(COC)CC[C@]2([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1

> <INCHI_KEY>
REVYTWNGZDPRKE-UWZYQZSNSA-N

> <FORMULA>
C33H45NO9

> <MOLECULAR_WEIGHT>
599.7117

> <EXACT_MASS>
599.309432043

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.07455082472418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-(acetyloxy)-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.0938714123333309

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.863595191645889

> <JCHEM_PKA_STRONGEST_BASIC>
10.198317290800727

> <JCHEM_POLAR_SURFACE_AREA>
112.99000000000002

> <JCHEM_REFRACTIVITY>
154.4871

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delphinine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3077

> <NAME>
Delphinine

> <CAS>
561-07-9

> <SYNONYMS>
Isomethadone l-form

> <TYPES>
Organic Compound; Amine; Ether; Ester; Plant Toxin; Natural Compound

$$$$