71625027
  -OEChem-04262413512D

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    6.0154    2.3793    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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 20  3  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71625027

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
873

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAGAAAASAAAAA8YMGDAAAWAEjxAAAAHgAACAAAD3zhmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOiIgNNiKGsRuGeCOlwBGLuAfw8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,6R,14R,15R,16R)-16-[(1R)-2-cyclohexyl-1-hydroxy-ethyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,6R,14R,15R,16R)-16-[(1R)-2-cyclohexyl-1-hydroxyethyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11-trien-11-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,6<I>R</I>,14<I>R</I>,15<I>R</I>,16<I>R</I>)-16-[(1<I>R</I>)-2-cyclohexyl-1-hydroxyethyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1<SUP>2,8</SUP>.0<SUP>1,6</SUP>.0<SUP>2,14</SUP>.0<SUP>12,20</SUP>]icosa-8(20),9,11-trien-11-ol

> <PUBCHEM_IUPAC_NAME>
(1S,2S,6R,14R,15R,16R)-16-[(1R)-2-cyclohexyl-1-hydroxyethyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,6R,14R,15R,16R)-16-[(1R)-2-cyclohexyl-1-oxidanyl-ethyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,6R,14R,15R,16R)-16-[(1R)-2-cyclohexyl-1-hydroxy-ethyl]-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]eicosa-8(20),9,11-trien-11-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H43NO4/c1-35-31-12-11-29(17-22(31)24(34)15-19-5-3-2-4-6-19)25-16-21-9-10-23(33)27-26(21)30(29,28(31)36-27)13-14-32(25)18-20-7-8-20/h9-10,19-20,22,24-25,28,33-34H,2-8,11-18H2,1H3/t22-,24-,25-,28-,29-,30+,31-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CJVVNMVLRRLQPI-FILMBXGFSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
493.31920885

> <PUBCHEM_MOLECULAR_FORMULA>
C31H43NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
493.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC12CCC3(CC1C(CC4CCCCC4)O)C5CC6=C7C3(C2OC7=C(C=C6)O)CCN5CC8CC8

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](CC4CCCCC4)O)[C@H]5CC6=C7[C@]3([C@H]2OC7=C(C=C6)O)CCN5CC8CC8

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.31920885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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  38  6
12  41  6
16  19  8
16  21  8
19  25  8
9  2  5
21  26  8
25  30  8
26  30  8
20  3  5
6  11  5
7  15  5
8  37  5

$$$$