154828254
  -OEChem-04292400352D

 74 79  0     1  0  0  0  0  0999 V2000
    8.4896    3.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -3.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057    1.2859    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2397    0.8067    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3737    1.3067    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0418   -0.2682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6367    0.6396    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1057    1.3067    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0305   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -1.1157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    2.3067    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3737    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -1.0163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2397    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    2.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6086    0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9997    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9057    2.3275    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9091   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -2.8694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8369    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8369    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807    1.2642    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7807    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6448    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5990   -2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2305    3.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323    3.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4323    0.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3915    2.2431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9897    2.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1734    4.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327    0.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1805    0.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  1  1  6  0  0  0
  1 70  1  0  0  0  0
  2 21  2  0  0  0  0
 25  3  1  1  0  0  0
  3 74  1  0  0  0  0
  4 18  1  0  0  0  0
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 11 22  1  6  0  0  0
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 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 26  1  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 30  1  0  0  0  0
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 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154828254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAYAAAAA8eMECAAAAAGDwAAAAHgAACAAAD3zhgAYCAAMAAgAIAIAQAAAAAAAAAAAAAAEIAAACEBIAgAAEQAAEAACQAAG6yPCPgAAAAAAAAADAAAYAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10S,20R,23R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_CAS_NAME>
(10S,20R,23R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(10<I>S</I>,20<I>R</I>,23<I>R</I>)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,24</SUP>.0<SUP>18,23</SUP>]pentacosan-17-one

> <PUBCHEM_IUPAC_NAME>
(10S,20R,23R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10S,20R,23R)-6,10,23-trimethyl-10,20-bis(oxidanyl)-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10S,20R,23R)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15?,16-,17?,18?,19?,20?,21?,22?,23?,25?,26-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IQDIERHFZVCNRZ-UUSLGJCMSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
429.32429423

> <PUBCHEM_MOLECULAR_FORMULA>
C27H43NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
429.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2[C@@](C3CCC4C(C3CN2C1)CC5C4CC(=O)C6[C@@]5(CC[C@H](C6)O)C)(C)O

> <PUBCHEM_CACTVS_TPSA>
60.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.32429423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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>
16  1  6
11  22  6
12  15  3
14  23  3
19  26  3
29  31  3
25  3  5
5  10  3
6  13  3
7  10  3
8  17  3
9  18  3

$$$$
