Mrv1572004251621142D          

 44 50  0  0  0  0            999 V2000
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    3.6153   -2.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1536    3.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    4.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722    0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -2.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452   -1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -1.5270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8886   -0.9789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9907    1.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7866   -0.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4563    3.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1187   -1.2268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2418    1.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    2.6371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2364   -0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    3.6568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5495   -1.1578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6450   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    3.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0614    0.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    3.9577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
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 15  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024316

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](CC12[C@@]3([H])CCC[C@]33CC[C@@]4([H])CN3[C@]1([H])[C@@]([H])(CCC24C)C(C)C)(OC(C)=O)C(=O)[C@@]1(C)CO[C@]2(C)CC[C@@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C32H49NO5/c1-19(2)22-10-13-29(5)21-9-15-31-12-7-8-24(31)32(29,26(22)33(31)17-21)16-23(37-20(3)34)27(35)28(4)18-36-30(6)14-11-25(28)38-30/h19,21-26H,7-18H2,1-6H3/t21-,22-,23+,24-,25+,26+,28-,29?,30-,31-,32?/m0/s1

> <INCHI_KEY>
LFLWRPZTBUUBEQ-BLCNGFAPSA-N

> <FORMULA>
C32H49NO5

> <MOLECULAR_WEIGHT>
527.746

> <EXACT_MASS>
527.361073682

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.08252593639958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(1S,4S,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(3R,7S,10R,13R,14S)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹²]hexadecan-2-yl]-1-oxopropan-2-yl acetate

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.201202998999999

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.207513803577903

> <JCHEM_PKA_STRONGEST_BASIC>
11.785402443956604

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
144.82489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(1S,4S,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(3R,7S,10R,13R,14S)-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0²,¹³.0³,⁷.0⁷,¹²]hexadecan-2-yl]-1-oxopropan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Daphniphylline

> <CAS>
15007-67-7

$$$$