133126689
 OpenBabel05082101102D

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 36 11  1  0  0  0  0
 36 95  1  6  0  0  0
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 42100  1  0  0  0  0
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 70173  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
133126689

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1380

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABgAIAICQCAAAAAAAAAAAAAEIAAATEBYAgAAmQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,6S,7S,9S,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;stearic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,6S,7S,9S,12S,13R)-6-[[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-4-[[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;octadecanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,5<I>R</I>,6<I>S</I>,7<I>S</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>)-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,6<I>S</I>)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;octadecanoic acid

>  <PUBCHEM_IUPAC_NAME>
(3S,5R,6S,7S,9S,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;octadecanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,6S,7S,9S,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-4-[(2S,4S,5R,6R)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione;octadecanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,6S,7S,9S,12S,13R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone;stearic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H67NO13.C18H36O2/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-17H2,1H3,(H,19,20)/t18-,19-,20?,21+,22-,23+,24+,25?,26+,28-,29?,30-,31+,32-,34+,35-,36-,37-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YAVZHCFFUATPRK-AZKQXTGOSA-N

>  <PUBCHEM_EXACT_MASS>
1017.732772

>  <PUBCHEM_MOLECULAR_FORMULA>
C55H103NO15

>  <PUBCHEM_MOLECULAR_WEIGHT>
1018.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)O.CCC1[C@]([C@H](C(C(=O)[C@H](C[C@]([C@H]([C@@H](C([C@@H](C(=O)O1)C)O[C@@H]2C[C@]([C@@H]([C@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

>  <PUBCHEM_CACTVS_TPSA>
231

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1017.732772

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
71

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
17  1  6
24  1  6
35  10  5
36  11  5
29  16  6
18  26  6
20  2  3
25  2  5
22  42  5
23  43  5
19  3  5
33  45  3
37  48  6
39  49  6
40  47  3
27  7  5
28  8  5
32  9  5

$$$$
