5282037
  -OEChem-05102422012D

 84 85  0     1  0  0  0  0  0999 V2000
    5.4641   -1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    5.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -3.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -3.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -2.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -3.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -2.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    3.6868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2554   -3.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -3.5032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -5.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -4.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    0.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.9968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    4.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    4.6617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    5.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    5.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    4.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7522    3.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3722    4.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
 14  1  1  1  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
 12  3  1  6  0  0  0
  3 60  1  0  0  0  0
  4 21  2  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 28  2  0  0  0  0
 29  7  1  6  0  0  0
  7 81  1  0  0  0  0
  8 31  2  0  0  0  0
 11  9  1  1  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  1  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  6  0  0  0
 16 45  1  0  0  0  0
 17 23  1  1  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 27  1  1  0  0  0
 19 28  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
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 24 32  1  6  0  0  0
 24 59  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 29 36  1  0  0  0  0
 30 35  1  1  0  0  0
 30 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 34  2  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 37  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
844

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6PAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABgCIAKDSCAAAAAAgAAAICAEIAEgTFBYIgAAmUAAG4AAfEYPI7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,5<I>R</I>,6<I>S</I>,7<I>S</I>,9<I>R</I>,11<I>E</I>,13<I>S</I>,14<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

> <PUBCHEM_IUPAC_NAME>
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-13-oxidanyl-1-oxacyclotetradec-11-ene-2,4,10-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UZQBOFAUUTZOQE-VSLWXVDYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
525.33016746

> <PUBCHEM_MOLECULAR_FORMULA>
C28H47NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
525.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(C=CC(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)O)C)C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
525.33016746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  5
14  1  5
13  20  5
16  22  6
17  23  5
19  27  5
24  32  6
12  3  6
30  35  5
29  7  6
11  9  5

$$$$