| CAS Number | 69609-77-4 |
| Catalog Number | AG00FBI1(AGN-PC-0TW6RJ) |
| Chemical Name | 5-cis Carbaprostacyclin |
| IUPAC Name | (5Z)-5-[(3aS,4R,6aR)-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid |
| InChI | InChI=1S/C21H34O3/c1-2-3-4-8-19(22)13-12-17-10-11-18-14-16(15-20(17)18)7-5-6-9-21(23)24/h7,12-13,17-20,22H,2-6,8-11,14-15H2,1H3,(H,23,24)/b13-12+,16-7-/t17-,18-,19+,20-/m1/s1 |
| InChI Key | MNUUSJMBYLYXGD-WABHOSQQSA-N |
| MDL Number | MFCD00797659 |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.4923 |
| SMILES | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(C2)=CCCCC(O)=O |
| Synonyms | 5-cis Carbaprostacyclin,
69609-77-4,
1451AH,
ZINC263617183,
C21H34O3,
|
| Complexity | 452 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 334.250795g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 334.5g/mol |
| Monoisotopic Mass | 334.250795g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 57.5Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
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Certificate of Analysis
Lot Number