146158320
  -OEChem-09302100082D

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M  END
> <PUBCHEM_COMPOUND_CID>
146158320

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAQAAAAAAAAHgAQCAAADyzBgAQCAALAAgCIAqBSAAAAAAAgIAAACIEIAEgAABYIgQAEQAAEsACIAQOYzPCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexylcyclohexanamine;(1R,5R,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexylcyclohexanamine;(1R,5R,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methyl-1-oxopropyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexylcyclohexanamine;(1<I>R</I>,5<I>R</I>,8<I>R</I>)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <PUBCHEM_IUPAC_NAME>
N-cyclohexylcyclohexanamine;(1R,5R,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexylcyclohexanamine;(1R,5R,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)-4-oxidanyl-bicyclo[3.3.1]non-3-ene-2,9-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dicyclohexylamine;(1R,5R,8R)-4-hydroxy-1-isobutyryl-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H52O4.C12H23N/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3;11-13H,1-10H2/t27?,33-,34-,35+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
KJVNMVCMFQAPDM-VUTBLAIHSA-N

> <PUBCHEM_EXACT_MASS>
717.56960987

> <PUBCHEM_MOLECULAR_FORMULA>
C47H75NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
718.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C.C1CCC(CC1)NC2CCCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(CC([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C.C1CCC(CC1)NC2CCCCC2

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
717.56960987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  13  5
7  17  5
8  15  3
9  18  6

$$$$
