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Rocuronium unsaturated ester Impurity

CAT: 1596-AR-R11797-02Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R11797-02Size:100 Units
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CAS Number
50588-42-6
Synonyms
Androsta-2,16-dien-17-ol, 17-acetate, (5α) - (ACI)
Molecular Formula
C21H30O2
Molecular Weight
314.46
API Name
Rocuronium

Chemical Information

(5alpha)-Androsta-2,16-dien-17-yl acetate
CAS Number50588-42-6
PubChem CID46926496
IUPAC Name[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC21H30O2
Molecular Weight314.5
XLogP5.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity574
SMILES
CC(=O)OC1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C
InChI
InChI=1S/C21H30O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h4-5,10,15-18H,6-9,11-13H2,1-3H3/t15-,16+,17+,18+,20+,21+/m1/s1
InChIKey
PEPMRHLQYPCJPR-KPKYYQPRSA-N
Chemical Structure
2D Structure
2D structure of (5alpha)-Androsta-2,16-dien-17-yl acetate
CAS: 50588-42-6
CID: 46926496
Formula: C21H30O2
MW: 314.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.5
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass314.224580195
Monoisotopic Mass314.224580195
Topological Polar Surface Area26.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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