Tomatine

(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

CAS: 17406-45-0

Molecular Formula	`C50H83NO21`
Molecular Weight	1034.2 g/mol
LogP	-0.7
Topological Polar Surface Area	338.0 A2
Hydrogen Bond Donors	13
Hydrogen Bond Acceptors	22
Rotatable Bonds	11
Exact Mass	1033.5458
Heavy Atoms	72
Complexity	1840.0

Chemical Identifiers

CAS Number	17406-45-0
SMILES	`CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1`
InChIKey	`REJLGAUYTKNVJM-SGXCCWNXSA-N`

📖 Product Overview

Tomatine (CAS: 17406-45-0) is a chemical compound with molecular formula C50H83NO21 and molecular weight 1034.2 g/mol. Its IUPAC systematic name is (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol. LogP -0.7 Topological Polar Surface Area 338.0 A2 Hydrogen Bond Donors 13 Hydrogen Bond Acceptors 22 Rotatable Bonds 11 Exact Mass 1033.5458 Heavy Atoms 72 Complexity 1840.0 InChI Key: REJLGAUYTKNVJM-SGXCCWNXSA-N. SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1.

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