4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate

C33H50O9 — CID 70913363

IUPAC4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC(=O)CCC(=O)OC(CO)CO)CC[C@@H]1O
InChIInChI=1S/C33H50O9/c1-24(2)40-31(37)13-9-4-3-8-12-29-26(16-19-30(29)36)15-18-27(17-14-25-10-6-5-7-11-25)41-32(38)20-21-33(39)42-28(22-34)23-35/h3,5-8,10-11,24,26-30,34-36H,4,9,12-23H2,1-2H3/b8-3-/t26-,27-,29+,30-/m0/s1
InChIKeyLYSQIWWBGPZPQA-ROFJKPHLSA-N
MW590.75 g/mol
LogP4.44
Rot. Bonds20

About 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate

4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate (PubChem CID 70913363) has the molecular formula C33H50O9 and a molecular weight of 590.75 g/mol. Its IUPAC name is 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate.

Molecular Properties

Compound Name4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate
PubChem CID70913363
Molecular FormulaC33H50O9
Molecular Weight590.75 g/mol
Exact Mass590.35
IUPAC Name4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC(=O)CCC(=O)OC(CO)CO)CC[C@@H]1O
InChIInChI=1S/C33H50O9/c1-24(2)40-31(37)13-9-4-3-8-12-29-26(16-19-30(29)36)15-18-27(17-14-25-10-6-5-7-11-25)41-32(38)20-21-33(39)42-28(22-34)23-35/h3,5-8,10-11,24,26-30,34-36H,4,9,12-23H2,1-2H3/b8-3-/t26-,27-,29+,30-/m0/s1
InChIKeyLYSQIWWBGPZPQA-ROFJKPHLSA-N
XLogP4.44
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate with MolForge

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

Launch Full Analysis

Related Compounds

propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91445561
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-[3-azido-2-(azidomethyl)propanoyl]oxy-5-phenylpentyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 118634061
propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958041
propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate
CID 171042383
butane;ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-methoxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 143063574
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
propan-2-yl 7-[(1R,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
propan-2-yl (Z)-7-[(1R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate?
The IUPAC name of 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate (CID 70913363) is 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate.
What is the SMILES notation for 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate?
The canonical SMILES for 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@H](CCc2ccccc2)OC(=O)CCC(=O)OC(CO)CO)CC[C@@H]1O.
What is the InChIKey of 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate?
The InChIKey is LYSQIWWBGPZPQA-ROFJKPHLSA-N. The full InChI is InChI=1S/C33H50O9/c1-24(2)40-31(37)13-9-4-3-8-12-29-26(16-19-30(29)36)15-18-27(17-14-25-10-6-5-7-11-25)41-32(38)20-21-33(39)42-28(22-34)23-35/h3,5-8,10-11,24,26-30,34-36H,4,9,12-23H2,1-2H3/b8-3-/t26-,27-,29+,30-/m0/s1.
What are the key properties of 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate?
4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate has a molecular weight of 590.75 g/mol, XLogP of 4.44, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,3-dihydroxypropan-2-yl) 1-O-[(3R)-1-[(1R,2R,3S)-3-hydroxy-2-[(Z)-7-oxo-7-propan-2-yloxyhept-2-enyl]cyclopentyl]-5-phenylpentan-3-yl] butanedioate is sourced from PubChem (CID 70913363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).