Mrv1652306031607312D          

 50 54  0  0  1  0            999 V2000
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921   -0.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -0.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    1.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5587   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2576    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3801    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8515   -0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7755    2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    2.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    3.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    2.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 18  1  1  1  0  0  0
 18  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19  9  2  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  6  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21 14  2  0  0  0  0
 22  5  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  2  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 14  1  0  0  0  0
 27 21  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 12  1  0  0  0  0
 30 16  1  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
 31 28  1  0  0  0  0
 27 32  1  6  0  0  0
 33 29  2  0  0  0  0
 31 34  1  1  0  0  0
 35 17  1  0  0  0  0
 35 28  1  0  0  0  0
 36 25  1  0  0  0  0
 36 29  1  0  0  0  0
 37 22  1  0  0  0  0
 30 37  1  1  0  0  0
 38 24  1  0  0  0  0
 38 30  1  0  0  0  0
 39  6  1  0  0  0  0
 40  7  1  0  0  0  0
  8 41  1  4  0  0  0
 42  9  1  0  0  0  0
 18 43  1  6  0  0  0
 20 44  1  1  0  0  0
 45 22  1  0  0  0  0
 46 24  1  0  0  0  0
 25 47  1  1  0  0  0
 26 48  1  6  0  0  0
 27 49  1  1  0  0  0
 28 50  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043988

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C1=C(C)/C[C@@]([H])(C)\C([H])=C([H])\C([H])=C2CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])CC([H])(C1)O[C@@]1(CC[C@]([H])(C)C([H])(C)O1)C4)[C@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8?/t18-,20-,22?,24?,25-,26-,27+,28+,30-,31+/m0/s1

> <INCHI_KEY>
ZLBGSRMUSVULIE-FLYVFVGVSA-N

> <FORMULA>
C31H44O7

> <MOLECULAR_WEIGHT>
528.686

> <EXACT_MASS>
528.308703757

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.814894616152046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5S,10'E,13'R,14'E,20'R,21'R,24'S)-21',24'-dihydroxy-5,6,11',13',22'-pentamethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
4.006861331

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.665894791669544

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553557465703229

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449075134179055

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
147.07230000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,10'E,13'R,14'E,20'R,21'R,24'S)-21',24'-dihydroxy-5,6,11',13',22'-pentamethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Milbemectin A3

> <CAS>
51596-10-2

$$$$