146158396
  -OEChem-04232402342D

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M  END
> <PUBCHEM_COMPOUND_CID>
146158396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
814

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYMAAAA8YMEAB4gWAGAAAAAAHgAACAAAD3zhgAYCAAMABgAAAAAAAAAAAAAAAAAAAAAIAAADEAIAgAAEQAAHAACTAAHw8P8PgAAAAAAAAADQAAaUADSgAaEADSgAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,8R,9R,13S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,8R,9R,13S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,8<I>R</I>,9<I>R</I>,13<I>S</I>)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1<SUP>2,5</SUP>.0<SUP>1,10</SUP>.0<SUP>3,8</SUP>.0<SUP>13,17</SUP>]nonadecane-8,9-diol

> <PUBCHEM_IUPAC_NAME>
(1S,8R,9R,13S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,8R,9R,13S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,8R,9R,13S)-11-ethyl-4,6,16,18-tetramethoxy-13-methylol-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,23+,24-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YOTUXHIWBVZAJQ-XAVBKQPFSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
467.28830265

> <PUBCHEM_MOLECULAR_FORMULA>
C25H41NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
467.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2(CCC([C@@]34C2C([C@](C31)([C@]5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)CO

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.28830265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
13  1  5
10  16  3
12  19  3
14  21  3
17  27  5
20  19  3
15  2  5
16  3  3
18  4  3
21  5  3
25  6  3
11  8  3
9  18  5

$$$$
