(2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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![(2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/06da0364780b42f48c0d9560dafab540.png "(2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
(2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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CAS No:
97287-75-7
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Formula:
C32H28O14
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Chemical Name:
(2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms:
benzo(a)pyrene-3,6-quinol diglucuronide;BP-3,6-quinol-DGL;97287-75-7;BP-3,6-Quinol-dgl;Benzo(a)pyrene-3,6-quinol diglucuronide;DTXSID00914017;beta-D-Glucopyranosiduronic acid, benzo(a)pyren-3,6-diylbis-;3-(Hexopyranuronosyloxy)benzo[pqr]tetraphen-6-yl hexopyranosiduronic acid
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CAS No:
(2S,3S,4S,5R,6S)-6-[6-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxybenzo[a]pyren-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Basic Attributes
636.6 g/mol
636.14790556 g/mol
Computed Properties
Molecular Weight:636.6
XLogP3:2.5
Hydrogen Bond Donor Count:8
Hydrogen Bond Acceptor Count:14
Rotatable Bond Count:6
Exact Mass:636.14790556
Monoisotopic Mass:636.14790556
Topological Polar Surface Area:233
Heavy Atom Count:46
Complexity:1140
Defined Atom Stereocenter Count:9
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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