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Abridin

CAT: 1596-AR-A05242-04Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A05242-04Size:100 Units
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CAS Number
73030-56-5
Synonyms
(22E) -26,27-Dinorcholesta-4,22-diene-3,24-dione
Molecular Formula
C25H36O2
Molecular Weight
368.56
API Name
Abridin

Chemical Information

Abridin
CAS Number73030-56-5
PubChem CID169432421
IUPAC Name(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-oxohex-3-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC25H36O2
Molecular Weight368.6
XLogP5.5
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity701
SMILES
C[C@@H](/C=C/C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI
InChI=1S/C25H36O2/c1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4/h5-6,15-16,20-23H,7-14H2,1-4H3/b6-5+/t16-,20-,21+,22-,23-,24-,25+/m0/s1
InChIKey
CIPWTUUCAJDQRQ-CLYTXKMMSA-N
Chemical Structure
2D Structure
2D structure of Abridin
CAS: 73030-56-5
CID: 169432421
Formula: C25H36O2
MW: 368.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.6
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass368.271530387
Monoisotopic Mass368.271530387
Topological Polar Surface Area34.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-A109045-50MGAbridin

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