5281223
  -OEChem-04282423422D

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   20.0981    6.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -4.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0981   -1.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5981    4.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -1.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5981    3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0981    3.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5981   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0981    3.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5981    2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0981    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981    2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  9  2  1  1  0  0  0
  2 59  1  0  0  0  0
 22  3  1  1  0  0  0
  3 82  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  1  0  0  0
  5  7  1  0  0  0  0
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 14 60  1  0  0  0  0
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 16 63  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
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 20 28  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 30  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 35  1  0  0  0  0
 32 86  1  0  0  0  0
 33 34  1  0  0  0  0
 33 87  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
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 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 39  1  0  0  0  0
 37 92  1  0  0  0  0
 38 40  1  0  0  0  0
 38 93  1  0  0  0  0
 39 41  2  0  0  0  0
 39 94  1  0  0  0  0
 40 42  2  0  0  0  0
 40 95  1  0  0  0  0
 41 42  1  0  0  0  0
 41 96  1  0  0  0  0
 42 43  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAAAAAAAAAAAAAAAEgAAAAAAAAAwQAAABIAAAAAAAAAAGgAACAAADlSggAICAAAABgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAIQACUAAFwAAIoAPA4PQPgAAAAAAAAABCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>S</I>,6<I>S</I>)-6-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>)-18-[(4<I>R</I>)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_NAME>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OFNSUWBAQRCHAV-OYQUVCAXSA-N

> <PUBCHEM_XLOGP3_AA>
10.3

> <PUBCHEM_EXACT_MASS>
584.42294564

> <PUBCHEM_MOLECULAR_FORMULA>
C40H56O3

> <PUBCHEM_MOLECULAR_WEIGHT>
584.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C

> <PUBCHEM_CACTVS_TPSA>
53

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.42294564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9

> <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>
9  2  5
22  3  5
4  11  5
5  10  5

$$$$
