11170391
  -OEChem-08092309022D

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M  END
> <PUBCHEM_COMPOUND_CID>
11170391

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgQQCAAADTzl3gayj5PIFgisAyXyXASC8KBnKjgIiJW+LMgKZjKisTOfcAgm1hG4uYe8yOCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetoxy-4-methyl-3-[3-methylbut-2-enoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]-oxomethyl]amino]-1-oxopentyl]-[(3-methyl-1-oxobut-2-enoxy)methyl]amino]pentyl]-4-thiazolyl]-oxomethyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>R</I>)-4-[[2-[(1<I>R</I>,3<I>R</I>)-1-acetyloxy-4-methyl-3-[3-methylbut-2-enoyloxymethyl-[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[(2<I>R</I>)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbut-2-enoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbut-2-enoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-hydroxyphenyl)-2-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-4-[[2-[(1R,3R)-1-acetoxy-4-methyl-3-[3-methylbut-2-enoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpipecoloyl]amino]pentanoyl]amino]pentyl]thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H63N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,19,23,26-28,31,34-36,38,50H,10-13,18,20-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/t27-,28-,31+,34+,35+,36+,38-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QRLSJCMHFBSSJW-OEJISELMSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
841.42956440

> <PUBCHEM_MOLECULAR_FORMULA>
C43H63N5O10S

> <PUBCHEM_MOLECULAR_WEIGHT>
842.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)N(COC(=O)C=C(C)C)C(CC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(C=C2)O)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)N(COC(=O)C=C(C)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

> <PUBCHEM_CACTVS_TPSA>
233

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
841.42956440

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <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>
1  37  8
1  41  8
17  13  6
19  14  5
15  37  8
15  38  8
39  16  6
18  28  5
22  34  5
30  3  6
38  41  8
46  50  5
48  53  8
48  54  8
53  55  8
54  56  8
55  59  8
56  59  8

$$$$
