70679494
  -OEChem-04262422292D

 62 62  0     1  0  0  0  0  0999 V2000
    6.0981    3.0000    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -0.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7320    0.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7320   -0.3660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5981    3.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    4.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350    3.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6541    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    4.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    4.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    2.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -0.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5841   -0.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641    0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  1  0  0  0
 11  3  1  6  0  0  0
  3 50  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
 12  8  1  1  0  0  0
  8 22  1  0  0  0  0
  8 49  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679494

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAgAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHhAQCEAADHzhoAZCCALABgGIAiDSGAAAAAAgAAAACIEIAEkDFBYAoQAMUAAH9gAZIYPa2SOQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4R,5S,6S)-4-(tert-butoxycarbonylamino)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-cyclohexenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (4<I>R</I>,5<I>S</I>,6<I>S</I>)-6-[<I>tert</I>-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxidanyl-cyclohexene-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,5S,6S)-4-(tert-butoxycarbonylamino)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-cyclohexene-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H35NO6Si/c1-18(2,3)25-17(23)20-13-11-10-12(16(22)24-7)15(14(13)21)26-27(8,9)19(4,5)6/h10,13-15,21H,11H2,1-9H3,(H,20,23)/t13-,14+,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YAOUTZWJCOZEAJ-ILXRZTDVSA-N

> <PUBCHEM_EXACT_MASS>
401.22336437

> <PUBCHEM_MOLECULAR_FORMULA>
C19H35NO6Si

> <PUBCHEM_MOLECULAR_WEIGHT>
401.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)NC1CC=C(C(C1O)O[Si](C)(C)C(C)(C)C)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N[C@@H]1CC=C([C@@H]([C@H]1O)O[Si](C)(C)C(C)(C)C)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
94.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.22336437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  2  5
11  3  6
12  8  5

$$$$