177316
  -OEChem-04292400052D

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M  END
> <PUBCHEM_COMPOUND_CID>
177316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAAAFgB9AAAHgAQCAAADSzBngQ+xvPJkgCoAzV3VACCgCAxIiAI2aG+bJgIZvLCkbOUcAhk1hHI2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,6S,9S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6-isobutyl-15-isopropyl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,6S,9S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,6<I>S</I>,9<I>S</I>,15<I>S</I>,18<I>S</I>,24<I>S</I>)-18-[(4-hydroxyphenyl)methyl]-3-(1<I>H</I>-indol-3-ylmethyl)-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.0<SUP>9,13</SUP>]heptacosane-2,5,8,14,17,20,23-heptone

> <PUBCHEM_IUPAC_NAME>
(3S,6S,9S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,6S,9S,15S,18S,24S)-18-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,6S,9S,15S,18S,24S)-18-(4-hydroxybenzyl)-3-(1H-indol-3-ylmethyl)-6-isobutyl-15-isopropyl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H56N8O8/c1-24(2)19-31-38(54)48-33(21-27-22-44-30-10-6-5-9-29(27)30)42(58)50-17-7-11-34(50)40(56)45-23-36(53)46-32(20-26-13-15-28(52)16-14-26)39(55)49-37(25(3)4)43(59)51-18-8-12-35(51)41(57)47-31/h5-6,9-10,13-16,22,24-25,31-35,37,44,52H,7-8,11-12,17-21,23H2,1-4H3,(H,45,56)(H,46,53)(H,47,57)(H,48,54)(H,49,55)/t31-,32-,33-,34-,35-,37-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PFLNHBDSHKCNNW-OPGKZIRUSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
812.42211077

> <PUBCHEM_MOLECULAR_FORMULA>
C43H56N8O8

> <PUBCHEM_MOLECULAR_WEIGHT>
813.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65

> <PUBCHEM_CACTVS_TPSA>
222

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
812.42211077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
16  46  8
16  48  8
17  60  5
21  67  5
26  31  5
28  34  6
29  32  6
39  45  8
39  46  8
41  47  6
45  48  8
45  50  8
48  52  8
50  53  8
51  55  8
51  56  8
52  54  8
53  54  8
55  57  8
56  58  8
57  59  8
58  59  8

$$$$
