Pectenotoxin 1

(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione

Also Known As: Pectenotoxin 1|Pectenotoxin-1|PTX1|PTX 1|(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione|7,11:11,14:16,19:20,25:22,25:26,29-Hexaepoxy-12H-furo(3,2-b)oxacyclotetratriacontin-5,18(6H,13H)-dione, 2,3,3a,7,8,99,10,14,15,16,17,19,20,21,22,23,24,26,27,28,29,30,31,35a-tetracosahydro-15-hydroxy-22-(hydroxymethyl)-6,16,29,31,33-pentamethyl-2-((2S,3R,4R)-tetrahydro-2,3-dihydroxy-4-methyl-2H-pyran-2-yl)-, (2S,3aR,6R,7S,11R,14S,15S,16R,19R,20R,22S,25S,26R,29R,31R,32E,34E,35aR)-|(1R,2S,5S,7S,8E,10E,12S,14R,16S,19S,20R,24S,27R,28R,29S,32S,33S,35R)-14-((2R,3S,4S)-2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo(31.4.1.11,35.12,5.120,24.124,27.129,32.012,16)tritetraconta-8,10-diene-18,31-dione|(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-((2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo(31.4.1.11,35.12,5.120,24.124,27.129,32.012,16)tritetraconta-8,10-diene-18,31-dione|(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-Dihydroxy-4-methyloxan-2-yl]-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1~1,35~.1~2,5~.1~20,24~.1~24,27~.1~29,32~.0~12,16~]tritetraconta-8,10-diene-18,31-dione|(2S,3aR,6R,7S,11R,14S,15S,16R,19R,20R,22S,25S,26R,29R,31R,32E,34E,35aR)-2-((2S,3R,4R)-2,3-dihydroxy-4-methyltetrahydro-2H-pyran-2-yl)-15-hydroxy-22-(hydroxymethyl)-6,16,29,31,33-pentamethyl-2,3,3a,7,8,9,10,12,13,14,15,16,17,19,20,21,22,23,24,26,27,28,29,30,31,35a-hexacosahydro-18H-7,11:11,14:16,19:20,25:22,25:26,29-hexaepoxyfuro[3,2-b][1]oxacyclotetratriacontine-5,18(6H)-dione

Molecular Formula	C47H70O15
Molecular Weight	874.4715 g/mol
LogP	4.2264
Topological Polar Surface Area	198.13 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	15
Rotatable Bonds	2
Exact Mass	874.4715
Monoisotopic Mass	874.4715
Heavy Atoms	62
Complexity	1772.9373

Chemical Identifiers

CAS Number	97564-90-4
SMILES	C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2C[C@@H]3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)[C@]56CC[C@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CC[C@]9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)CO)C)C)/C)O