163003075
  -OEChem-04292400012D

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M  END
> <PUBCHEM_COMPOUND_CID>
163003075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAEgAAAYAAAAA0YMGCBIAAAGjQAAAAGgAACAAAD1SggAICCAAABgAIAICQCAIAAAAAAAAAAAFAAAABABYAAAQCQAAFIAADAAHL7PzPgAAAAAAAAADAAAYQADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4,11,15-triacetoxy-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl) acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (4,11,15-triacetyloxy-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4,11,15-triacetyloxy-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0<SUP>2,16</SUP>.0<SUP>3,13</SUP>.0<SUP>6,12</SUP>.0<SUP>8,10</SUP>.0<SUP>21,25</SUP>]pentacosan-14-yl) acetate

> <PUBCHEM_IUPAC_NAME>
(4,11,15-triacetyloxy-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl) acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4,11,15-triacetyloxy-12,16,18,21,22-pentamethyl-22-oxidanyl-5,20,23-tris(oxidanylidene)-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (4,11,15-triacetoxy-22-hydroxy-5,20,23-triketo-12,16,18,21,22-pentamethyl-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H46O14/c1-12-10-19(41)35(8)24-21(12)34(7)22(28(24)50-32(43)36(35,9)44)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(42)27(20)45-13(2)37)11-18-26(49-18)30(33)47-15(4)39/h12,17-18,20-24,26-31,44H,10-11H2,1-9H3

> <PUBCHEM_IUPAC_INCHIKEY>
RXQVUONAHNHYNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
702.28875614

> <PUBCHEM_MOLECULAR_FORMULA>
C36H46O14

> <PUBCHEM_MOLECULAR_WEIGHT>
702.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=O)C2(C3C1C4(C(C3OC(=O)C2(C)O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5OC(=O)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(=O)C2(C3C1C4(C(C3OC(=O)C2(C)O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5OC(=O)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
198

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
702.28875614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
50

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
18

> <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>
21  1  3
15  30  3
16  19  3
18  17  3
17  26  3
19  28  3
31  2  3
20  24  3
22  38  3
25  39  3
26  41  3
27  34  3
23  3  3
33  34  3
24  4  3
28  5  3
29  6  3
32  7  3

$$$$
