100966148
  -OEChem-04232403372D

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 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100966148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADUSAmAACBoAABgCAAiBCAAACCAAgIAAAiAAECIgMJiKGMRqCeCCkwBEIuAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridec-11-enyl]chroman-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridec-11-enyl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2,5,7,8-tetramethyl-2-[(4<I>R</I>,8<I>R</I>)-4,8,12-trimethyltridec-11-enyl]-3,4-dihydrochromen-6-ol

> <PUBCHEM_IUPAC_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridec-11-enyl]-3,4-dihydrochromen-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridec-11-enyl]-3,4-dihydrochromen-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridec-11-enyl]chroman-6-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,21-22,30H,9-11,13-19H2,1-8H3/t21-,22+,29+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZYCUYLKDCYFZAS-DKGMKSHISA-N

> <PUBCHEM_XLOGP3_AA>
10.2

> <PUBCHEM_EXACT_MASS>
428.365430770

> <PUBCHEM_MOLECULAR_FORMULA>
C29H48O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCC=C(C)C)C(=C1O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@@H](C)CCC=C(C)C)C(=C1O)C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.365430770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
11  13  8
11  18  8
13  19  8
17  23  5
18  21  8
19  20  8
20  21  8
3  10  6
8  16  6

$$$$
