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16-(R)-Iloprost

CAT: 0572-TRC-I267310-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I267310-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
74843-13-3
Synonyms
16-(R)-Iloprost
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC#CC[C@@H](C)[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2C\C(=C/CCCC(=O)O)\C[C@H]12
Molecular Formula
C22 H32 O4
Molecular Weight
360.487
InChI
InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1
Additionnal Information
IUPAC name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

iloprost r-isomer
CAS Number74843-13-3
PubChem CID51397006
IUPAC Name(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Molecular FormulaC22H32O4
Molecular Weight360.5
XLogP2.8
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count26
Formal Charge0
Complexity606
SMILES
CC#CC[C@@H](C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O
InChI
InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1
InChIKey
HIFJCPQKFCZDDL-GBSCXWAGSA-N
Chemical Structure
2D Structure
2D structure of iloprost r-isomer
CAS: 74843-13-3
CID: 51397006
Formula: C22H32O4
MW: 360.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.5
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass360.23005950
Monoisotopic Mass360.23005950
Topological Polar Surface Area77.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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