21669105
  -OEChem-04282423462D

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    8.3556    3.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -2.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804    1.3248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6464    0.8248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8704    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8623   -0.2236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5124    1.3248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5124    2.3248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9269   -0.7733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9435    1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464    2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064    0.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9956    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9330    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443   -1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    1.3040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3124    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 23  2  0  0  0  0
 28  3  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21669105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
880

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAASAAAAAwYMGDBIAAAEjAAAAAGgAACAAAD1SggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAACQAAEAAAAAAGKyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,5<I>R</I>,8<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,17<I>S</I>,18<I>R</I>,19<I>S</I>,20<I>R</I>)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0<SUP>1,18</SUP>.0<SUP>4,17</SUP>.0<SUP>5,14</SUP>.0<SUP>8,13</SUP>]tetracosan-23-one

> <PUBCHEM_IUPAC_NAME>
(1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-10-oxidanyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGZVNQDYYGVIBP-RUOWOPRNSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
456.36034539

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O3

> <PUBCHEM_MOLECULAR_WEIGHT>
456.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5CCC4(C2C1C)OC3=O)C)O)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5CC[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.36034539

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  6
14  42  5
17  30  6
25  33  5
28  3  6
4  19  5
5  11  6
6  21  6
7  34  5
8  35  6
9  20  6

$$$$
