16757909
  -OEChem-05042419242D

 74 78  0     1  0  0  0  0  0999 V2000
    2.9999   -2.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -0.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6345    2.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151    3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946   -0.8139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3846   -1.3208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1606   -1.3139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3765   -2.3624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1766   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786   -2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -2.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266    0.1861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5098   -1.2846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1606    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285   -0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -2.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266   -1.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    1.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7704    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8266    2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7704    1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6345    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -1.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947   -2.9358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -2.2399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813   -3.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6796   -3.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825    0.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6840    0.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659   -0.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438   -3.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -3.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591    1.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621    1.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385    0.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916   -0.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   -0.8508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -2.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879   -2.9516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7166   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636   -2.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366   -1.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -3.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640   -3.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9888   -3.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134   -1.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466    1.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266    1.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066    1.1861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604   -0.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    0.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794   -0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3624   -1.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3527    2.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3224   -0.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1702   -0.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9466    0.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -1.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.1145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -2.7416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6321    2.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 34  1  0  0  0  0
  2 26  2  0  0  0  0
  3 32  1  0  0  0  0
  3 74  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 17  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  2  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  1  0  0  0
 16 19  1  0  0  0  0
 16 25  1  6  0  0  0
 16 26  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 27  1  0  0  0  0
 22 29  2  0  0  0  0
 23 28  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 66  1  0  0  0  0
 29 31  1  0  0  0  0
 29 67  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16757909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAADAAAAAGgAACAAADwSAgAICCAAABgCIAqDSCAIAAAAgIAAACAFAAEgIABIAAAAAQAAEwAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>R</I>,4<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>a</I><I>R</I>,14<I>a</I><I>S</I>)-10-hydroxy-2,4<I>a</I>,6<I>a</I>,6<I>a</I>,9,14<I>a</I>-hexamethyl-11-oxo-1,3,4,5,6,13,14,14<I>b</I>-octahydropicene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (2R,4aR,6aS,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2R,4aR,6aS,6aR,14aS)-2,4a,6a,6a,9,14a-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4aR,6aS,6aR,14aS)-10-hydroxy-11-keto-2,4a,6a,6a,9,14a-hexamethyl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23?,26-,27+,28+,29-,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JFACETXYABVHFD-LQSRWFAZSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
464.29265975

> <PUBCHEM_MOLECULAR_FORMULA>
C30H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
464.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C=C2C1=CC=C3[C@@]2(CC[C@@]4([C@]3(CC[C@]5(C4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.29265975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  24  5
16  25  6
5  18  5
6  12  3
7  20  5
8  21  5

$$$$