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Pectenotoxin 1

CAT: 1299-RM-P545001-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P545001-01Size:10 mg
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CAS Number
97564-90-4
Synonyms
(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
875.06
Target Alternative Name
Pectenotoxin
Product Name Synonym
(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

Chemical Information

Pectenotoxin 1

Pectenotoxin 1 is a polycyclic ether and a spiroketal. It has a role as a marine metabolite.

CAS Number97564-90-4
PubChem CID6437860
IUPAC Name(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
Molecular FormulaC47H70O15
Molecular Weight875.0
XLogP2.8
Topological Polar Surface Area198
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count2
Heavy Atom Count62
Formal Charge0
Complexity1770
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
InChI
InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43+,44-,45+,46-,47+/m0/s1
InChIKey
KJWMGLBVDNMNQW-VWTMXFPPSA-N
Chemical Structure
2D Structure
2D structure of Pectenotoxin 1
CAS: 97564-90-4
CID: 6437860
Formula: C47H70O15
MW: 875.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight875.0
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count2
Exact Mass874.47147152
Monoisotopic Mass874.47147152
Topological Polar Surface Area198 Ų
Heavy Atom Count62
Formal Charge0
Complexity1770
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
462115Pectenotoxin-2 (NRC Certified Calibration Solution) Concentration: 5.13 μmol/L of PTX2 in Methanol

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