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Alphadolone 21-b-D-glucuronide

CAT: 0926-MA16591-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MA16591-01Size:1 mg
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CAS Number
36707-55-8
Synonyms
(3a,5b) -3-Hydroxy-11,20-dioxopregnan-21-yl b-D-glucopyranosiduronic acid;3a-Hydroxy-11,20-dioxo-5b-pregnan-21-yl b-D-glucopyranosidu ronic acid
Smiles
C[C@]12CC[C@H] (C[C@@H]1CC[C@@H]3[C@@H]2C (=O) C[C@]4 ([C@H]3CC[C@@H]4C (=O) CO[C@H]5[C@@H] ([C@H] ([C@@H] ([C@H] (O5) C (=O) O) O) O) O) C) O
Molecular Formula
C27H40O10
Molecular Weight
524.6 g/mol
Controlled
No

Chemical Information

Alphadolone 21-b-D-Glucuronide
CAS Number36707-55-8
PubChem CID71313116
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
Molecular FormulaC27H40O10
Molecular Weight524.6
XLogP1.2
Topological Polar Surface Area171
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity938
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O
InChI
InChI=1S/C27H40O10/c1-26-8-7-13(28)9-12(26)3-4-14-15-5-6-16(27(15,2)10-17(29)19(14)26)18(30)11-36-25-22(33)20(31)21(32)23(37-25)24(34)35/h12-16,19-23,25,28,31-33H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15-,16+,19+,20-,21-,22+,23-,25+,26-,27-/m0/s1
InChIKey
YAICZXPNWGFCGW-IULWRGGCSA-N
Chemical Structure
2D Structure
2D structure of Alphadolone 21-b-D-Glucuronide
CAS: 36707-55-8
CID: 71313116
Formula: C27H40O10
MW: 524.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight524.6
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass524.26214747
Monoisotopic Mass524.26214747
Topological Polar Surface Area171 Ų
Heavy Atom Count37
Formal Charge0
Complexity938
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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292581-01Alphadolone 21-b-D-glucuronide
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