135428074
  -OEChem-08092309032D

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M  END
> <PUBCHEM_COMPOUND_CID>
135428074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAQAAAAAsQIECAAAAAECAAAAAHgAQCAAADTzhgAYCCAPABgCoA6XyXASACAAgIgAICAGoAFgbFBYA4SAnUAAF5ACPscOY5OwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)-1-piperidyl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)-1-piperidinyl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>S</I>,9<I>E</I>,11<I>S</I>,12<I>R</I>,13<I>S</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>,17<I>S</I>,18<I>S</I>,19<I>E</I>,21<I>Z</I>)-30-[4-(dimethylamino)piperidin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1<SUP>4,7</SUP>.0<SUP>5,36</SUP>.0<SUP>26,35</SUP>.0<SUP>28,33</SUP>]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)piperidin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)piperidin-1-yl]-11-methoxy-3,7,12,14,16,18,22-heptamethyl-2,6,15,17-tetrakis(oxidanyl)-23,32,37-tris(oxidanylidene)-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(dimethylamino)piperidino]-2,6,15,17-tetrahydroxy-23,32,37-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C50H62N4O13/c1-23-13-12-14-24(2)49(62)52-40-44(60)36-35(39-47(40)66-34-22-31(21-32(56)38(34)51-39)54-18-15-30(16-19-54)53(9)10)37-46(28(6)43(36)59)67-50(8,48(37)61)64-20-17-33(63-11)25(3)45(65-29(7)55)27(5)42(58)26(4)41(23)57/h12-14,17,20-23,25-27,30,33,41-42,45,57-59,61H,15-16,18-19H2,1-11H3,(H,52,62)/b13-12+,20-17+,24-14-/t23-,25+,26+,27+,33-,41-,42+,45+,50-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GBSDCXVMKJSZDN-AWHPPKCISA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
926.43133805

> <PUBCHEM_MOLECULAR_FORMULA>
C50H62N4O13

> <PUBCHEM_MOLECULAR_WEIGHT>
927.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=C(C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC(CC7)N(C)C)O3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC(CC7)N(C)C)O3)/C

> <PUBCHEM_CACTVS_TPSA>
226

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
926.43133805

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
67

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
20  1  6
16  53  8
16  55  8
18  24  5
19  2  5
21  27  6
22  28  6
26  34  5
23  3  6
38  46  8
38  48  8
25  4  6
40  59  5
45  47  8
45  51  8
46  52  8
47  53  8
47  54  8
48  58  8
51  57  8
52  55  8
53  56  8
54  61  8
54  63  8
55  58  8
56  62  8
57  61  8
62  63  8
7  52  8
7  56  8

$$$$
