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11β-Misoprostol

CAT: 0024-sc-220585ASize: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-220585ASize:1 mg
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CAS Number
58717-36-5

Chemical Information

11-Epimisoprostol
CAS Number58717-36-5
PubChem CID72941572
IUPAC Namemethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
Molecular FormulaC22H38O5
Molecular Weight382.5
XLogP3.7
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Heavy Atom Count27
Formal Charge0
Complexity487
SMILES
CCCCC(C)(C/C=C/[C@H]1[C@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O
InChI
InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20+,22?/m1/s1
InChIKey
OJLOPKGSLYJEMD-XRULAAHKSA-N
Chemical Structure
2D Structure
2D structure of 11-Epimisoprostol
CAS: 58717-36-5
CID: 72941572
Formula: C22H38O5
MW: 382.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.5
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Exact Mass382.27192431
Monoisotopic Mass382.27192431
Topological Polar Surface Area83.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity487
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-13790811β-Misoprostol
RM-M091911-01Misoprostol Impurity 11
MBS6061223-01rac-11-epi-Misoprostol
TRC-D230590-2.5MG10,11-Dehydro Misoprostol (Mixture of Diastereomers)
B3484-5.1Misoprostol
TRC-D230590-50MG10,11-Dehydro Misoprostol(Mixture of Diastereomers)

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