9962646
  -OEChem-08092309022D

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M  END
> <PUBCHEM_COMPOUND_CID>
9962646

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1970

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAEAAAAAAAAAAAAAAAAAQAAAAA8aIEAAAAAAECxQAAAHgIQCAAADH7xmCcyzoPABgDIEiXSWAqCCAAlJUAIiIFPz8gfNzvHt5+neavn1BXf+cf6+L2OIEABKQACWABAgAJSAASwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylene-3-oxo-4H-1,4-benzoxazine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-2-methylene-3-oxo-4H-1,4-benzoxazine-5-carboxylic acid [(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyl-2-oxanyl]oxy]-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,7<I>S</I>,12<I>R</I>,13<I>E</I>,20<I>R</I>)-7-amino-4-chloro-20-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.2<SUP>3,6</SUP>.0<SUP>16,20</SUP>]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylidene-3-oxo-4<I>H</I>-1,4-benzoxazine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,7S,12R,13E,20R)-7-azanyl-4-chloranyl-20-[(2S,3R,4R,5S)-5-(dimethylamino)-6,6-dimethyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-25-oxidanyl-9-oxidanylidene-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylidene-3-oxidanylidene-4H-1,4-benzoxazine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-7-methoxy-2-methylene-4H-1,4-benzoxazine-5-carboxylic acid [(1R,7S,12R,13E,20R)-7-amino-4-chloro-20-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyl-tetrahydropyran-2-yl]oxy-25-hydroxy-9-keto-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DGGZCXUXASNDAC-QQNGCVSVSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
843.2406161

> <PUBCHEM_MOLECULAR_FORMULA>
C43H42ClN3O13

> <PUBCHEM_MOLECULAR_WEIGHT>
844.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(C(C(O1)OC23C=CC=C2C#CC4=CC#CC3OC5=C(C=C(C=C5Cl)C(CC(=O)OCC4OC(=O)C6=C7C(=CC(=C6)OC)OC(=C)C(=O)N7)N)O)O)O)N(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5Cl)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=C7C(=CC(=C6)OC)OC(=C)C(=O)N7)N)O)O)O)N(C)C)C

> <PUBCHEM_CACTVS_TPSA>
218

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
843.2406161

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
18  15  6
46  16  6
28  79  6
22  3  5
25  3  6
35  39  8
35  40  8
39  44  8
20  4  6
40  45  8
43  44  8
43  45  8
21  5  6
51  52  8
51  53  8
52  54  8
53  55  8
54  56  8
55  56  8
42  8  5

$$$$
