101647998
  -OEChem-10112120502D

 74 80  0     1  0  0  0  0  0999 V2000
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    8.5634    0.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6327    1.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2131    1.8958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 23  6  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101647998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
973

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAaIAAAA8YIEAB4gQAGiQAAAAHgAAAAAAD3zhgAcCCAMABACIACDSCAAAAAAgAAAICAAIAAgTBAIAoQAnEAAHgACeIAPw8P8PgAAAAAAAAADQAAaUADSgAaEADSgAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>,8<I>R</I>,12<I>S</I>,13<I>S</I>,16<I>R</I>,19<I>S</I>,20<I>R</I>,21<I>S</I>)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1<SUP>2,5</SUP>.0<SUP>1,13</SUP>.0<SUP>3,8</SUP>.0<SUP>8,12</SUP>.0<SUP>16,20</SUP>]docos-17-en-21-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H39NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h8-9,15-23H,7,10-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AARMMVPNMUKXKI-JJQLKCKLSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
489.27265258

> <PUBCHEM_MOLECULAR_FORMULA>
C27H39NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
489.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2(C=C[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC(=O)C)OC)C

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.27265258

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
11  36  6
12  37  5
14  38  5
15  39  5
17  28  5
19  43  5
13  2  5
16  3  5
20  4  6
21  5  6
23  6  5
9  21  5

$$$$
