10994362
  -OEChem-04172421582D

 69 74  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
10994362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
825

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAaIAAAA8YMEAB4gWAEjBAAAAHgAACAAADzzhmAYyDoMABgCIAiDSCAACCAAgIAAAiAAOiIgNJiKGsRuGcCMnwBGLuAfw8P8PoAABAAAQQADQAAaQADSAAaEADQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-8-hydroxy-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9-trien-16-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-8-hydroxy-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]eicosa-5,7,9-trien-16-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>R</I>,11<I>R</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-19-ethyl-8-hydroxy-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.0<SUP>1,14</SUP>.0<SUP>2,17</SUP>.0<SUP>4,20</SUP>.0<SUP>5,10</SUP>]icosa-5,7,9-trien-16-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-8-hydroxy-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9-trien-16-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-3,7-dimethoxy-17-(methoxymethyl)-8-oxidanyl-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]icosa-5,7,9-trien-16-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2S,3R,4R,11R,14S,16R,17R)-19-ethyl-8-hydroxy-3,7-dimethoxy-17-(methoxymethyl)-13-oxa-19-azahexacyclo[9.9.0.01,14.02,17.04,20.05,10]eicosa-5,7,9-trien-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H35NO7/c1-6-27-11-25(12-30-3)19(34-13(2)28)9-20-26-16(10-33-20)14-7-17(29)18(31-4)8-15(14)21(24(26)27)22(32-5)23(25)26/h7-8,16,19-24,29H,6,9-12H2,1-5H3/t16-,19-,20+,21+,22+,23-,24?,25+,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UTUSMLHPPXJWNA-HYHLIYTJSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
473.24135246

> <PUBCHEM_MOLECULAR_FORMULA>
C26H35NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
473.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(C(CC3C45C2C(C(C41)C6=CC(=C(C=C6C5CO3)O)OC)OC)OC(=O)C)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2([C@@H](C[C@H]3[C@@]45[C@@H]2[C@H]([C@@H](C41)C6=CC(=C(C=C6[C@H]5CO3)O)OC)OC)OC(=O)C)COC

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.24135246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  35  5
12  23  5
13  37  6
14  38  5
15  39  5
16  2  6
20  22  8
20  25  8
22  26  8
25  29  8
26  30  8
29  30  8
17  3  6
11  8  3
9  11  6

$$$$