Sepetaprost

C26H36F2O6 — CID 50902259

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IUPACpropan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
SMILESCC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1
InChIKeyBKVUSNOUTQMSBE-XCMGCKIWSA-N
MW482.56 g/mol
LogP4.17
Rot. Bonds10

About Sepetaprost

Sepetaprost (PubChem CID 50902259) has the molecular formula C26H36F2O6 and a molecular weight of 482.56 g/mol. Its IUPAC name is propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate.

Molecular Properties

Compound NameSepetaprost
PubChem CID50902259
Molecular FormulaC26H36F2O6
Molecular Weight482.56 g/mol
Exact Mass482.25
IUPAC Namepropan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
SMILESCC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1
InChIKeyBKVUSNOUTQMSBE-XCMGCKIWSA-N
XLogP4.17
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Travoprost
CID 5282226
Fluprostenol
CID 5311100
Fenprostalene
CID 72734332
Etiproston
CID 5311241
MB-28767
CID 5311223
16-phenoxy tetranor Prostaglandin F2alpha
CID 5311234
15-Epi travoprost
CID 35023509
16-phenoxy tetranor Prostaglandin E2
CID 13174090
(E)-7-{(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(E)-3-hydroxy-4-(3-trifluoromethyl-phenoxy)-but-1-enyl]-cyclopentyl}-hept-5-enoic acid isopropyl ester
CID 6438324

Frequently Asked Questions

What is the IUPAC name of Sepetaprost?
The IUPAC name of Sepetaprost (CID 50902259) is propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate.
What is the SMILES notation for Sepetaprost?
The canonical SMILES for Sepetaprost is CC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3cc(F)ccc3F)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of Sepetaprost?
The InChIKey is BKVUSNOUTQMSBE-XCMGCKIWSA-N. The full InChI is InChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1.
What are the key properties of Sepetaprost?
Sepetaprost has a molecular weight of 482.56 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Sepetaprost is sourced from PubChem (CID 50902259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).