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Pregnanolone 3-b-D-Glucuronide

CAT: 0572-TRC-P711310-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P711310-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
31329-54-1
Synonyms
(3α,5β)-20-Oxopregnan-3-yl β-D-Glucopyranosiduronic Acid; 20-Oxo-5β-pregnan-3α-yl β-D-Glucopyranosiduronic Acid; 3α-Hydroxy-5β-pregnan-20-one Glucuronide; Pregnanolone 3-Glucuronide; Pregnanolone Glucuronide;
Hazard Statement
Suspected of causing cancer
Purity
>95% (HPLC)
Smiles
[H][C@@]12CC[C@]3([H])C[C@H](O[C@@H]4O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])CC[C@@]5(C)[C@@]2([H])CC[C@@H]5C(C)=O
Molecular Formula
C27H42O8
Molecular Weight
494.62
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Pregnanolone 3-b-D-Glucuronide
CAS Number31329-54-1
PubChem CID99575604
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC27H42O8
Molecular Weight494.6
XLogP3.5
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity847
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI
InChI=1S/C27H42O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h14-23,25,29-31H,4-12H2,1-3H3,(H,32,33)/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1
InChIKey
MTPPQBWTGIHMPB-IAIFGNTJSA-N
Chemical Structure
2D Structure
2D structure of Pregnanolone 3-b-D-Glucuronide
CAS: 31329-54-1
CID: 99575604
Formula: C27H42O8
MW: 494.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.6
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass494.28796829
Monoisotopic Mass494.28796829
Topological Polar Surface Area134 Ų
Heavy Atom Count35
Formal Charge0
Complexity847
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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Alternative Products

CatalogName
EC03238-013-Carboxyumbelliferyl b-D-glucuronide
MO10464-01Oxymorphone 3-b-D-glucuronide
ME16707-01Entacapone 3-b-D-glucuronide
MA16592-01Alphadolone 3-b-D-glucuronide
sc-2836993-Carboxyumbelliferyl-b-D-glucuronide
293460-01Fulvestrant 3-b-D-glucuronide
293666-013-Hydroxydesloratadine b-D-glucuronide
326987Pregnanolone
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