[(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate

C34H43F3O7 — CID 130292587

IUPAC[(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate
SMILESC#CCC(CC#C)C(=O)O[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)OC(C)C)[C@@H](O)C[C@H]1O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H43F3O7/c1-5-12-24(13-6-2)33(41)44-27(22-42-26-15-11-14-25(20-26)34(35,36)37)18-19-29-28(30(38)21-31(29)39)16-9-7-8-10-17-32(40)43-23(3)4/h1-2,7,9,11,14-15,18-20,23-24,27-32,38-40H,8,10,12-13,16-17,21-22H2,3-4H3/b9-7-,19-18+/t27-,28-,29-,30+,31-,32?/m1/s1
InChIKeyRXVMDSNVEBPJGX-OIELXHGQSA-N
MW620.71 g/mol
LogP5.43
Rot. Bonds17

About [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate

[(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate (PubChem CID 130292587) has the molecular formula C34H43F3O7 and a molecular weight of 620.71 g/mol. Its IUPAC name is [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate.

Molecular Properties

Compound Name[(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate
PubChem CID130292587
Molecular FormulaC34H43F3O7
Molecular Weight620.71 g/mol
Exact Mass620.30
IUPAC Name[(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate
SMILESC#CCC(CC#C)C(=O)O[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)OC(C)C)[C@@H](O)C[C@H]1O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H43F3O7/c1-5-12-24(13-6-2)33(41)44-27(22-42-26-15-11-14-25(20-26)34(35,36)37)18-19-29-28(30(38)21-31(29)39)16-9-7-8-10-17-32(40)43-23(3)4/h1-2,7,9,11,14-15,18-20,23-24,27-32,38-40H,8,10,12-13,16-17,21-22H2,3-4H3/b9-7-,19-18+/t27-,28-,29-,30+,31-,32?/m1/s1
InChIKeyRXVMDSNVEBPJGX-OIELXHGQSA-N
XLogP5.43
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate?
The IUPAC name of [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate (CID 130292587) is [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate.
What is the SMILES notation for [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate?
The canonical SMILES for [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate is C#CCC(CC#C)C(=O)O[C@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)OC(C)C)[C@@H](O)C[C@H]1O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate?
The InChIKey is RXVMDSNVEBPJGX-OIELXHGQSA-N. The full InChI is InChI=1S/C34H43F3O7/c1-5-12-24(13-6-2)33(41)44-27(22-42-26-15-11-14-25(20-26)34(35,36)37)18-19-29-28(30(38)21-31(29)39)16-9-7-8-10-17-32(40)43-23(3)4/h1-2,7,9,11,14-15,18-20,23-24,27-32,38-40H,8,10,12-13,16-17,21-22H2,3-4H3/b9-7-,19-18+/t27-,28-,29-,30+,31-,32?/m1/s1.
What are the key properties of [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate?
[(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate has a molecular weight of 620.71 g/mol, XLogP of 5.43, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-4-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(Z)-7-hydroxy-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-1-[3-(trifluoromethyl)phenoxy]but-3-en-2-yl] 2-prop-2-ynylpent-4-ynoate is sourced from PubChem (CID 130292587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).