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Pregnanetriolone

CAT: 0024-sc-477108Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-477108Size:1 mg
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CAS Number
603-99-6

Chemical Information

Pregnanetriolone

5beta-Pregnane-3alpha,17alpha,20alpha-triol-11-one is a corticosteroid hormone.

CAS Number603-99-6
PubChem CID254631
IUPAC Name(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Molecular FormulaC21H34O4
Molecular Weight350.5
XLogP2.3
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity576
SMILES
C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O
InChI
InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
WKFXHNDWEHDGQD-ZQRGSSBZSA-N
Chemical Structure
2D Structure
2D structure of Pregnanetriolone
CAS: 603-99-6
CID: 254631
Formula: C21H34O4
MW: 350.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight350.5
XLogP32.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass350.24570956
Monoisotopic Mass350.24570956
Topological Polar Surface Area77.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity576
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
462965Pregnanetriolone

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