propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate

C32H42O5 — CID 11755928

IUPACpropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2ccc(-c3ccccc3)cc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C32H42O5/c1-23(2)37-32(36)13-9-4-3-8-12-28-29(31(35)22-30(28)34)21-20-27(33)19-16-24-14-17-26(18-15-24)25-10-6-5-7-11-25/h3,5-8,10-11,14-15,17-18,20-21,23,27-31,33-35H,4,9,12-13,16,19,22H2,1-2H3/b8-3-,21-20+/t27-,28-,29-,30+,31-/m1/s1
InChIKeyNFQJUXDKKWSTGM-CTONBPTNSA-N
MW506.68 g/mol
LogP5.63
Rot. Bonds13

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 11755928) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID11755928
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Namepropan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2ccc(-c3ccccc3)cc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C32H42O5/c1-23(2)37-32(36)13-9-4-3-8-12-28-29(31(35)22-30(28)34)21-20-27(33)19-16-24-14-17-26(18-15-24)25-10-6-5-7-11-25/h3,5-8,10-11,14-15,17-18,20-21,23,27-31,33-35H,4,9,12-13,16,19,22H2,1-2H3/b8-3-,21-20+/t27-,28-,29-,30+,31-/m1/s1
InChIKeyNFQJUXDKKWSTGM-CTONBPTNSA-N
XLogP5.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate (CID 11755928) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CCc2ccc(-c3ccccc3)cc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is NFQJUXDKKWSTGM-CTONBPTNSA-N. The full InChI is InChI=1S/C32H42O5/c1-23(2)37-32(36)13-9-4-3-8-12-28-29(31(35)22-30(28)34)21-20-27(33)19-16-24-14-17-26(18-15-24)25-10-6-5-7-11-25/h3,5-8,10-11,14-15,17-18,20-21,23,27-31,33-35H,4,9,12-13,16,19,22H2,1-2H3/b8-3-,21-20+/t27-,28-,29-,30+,31-/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 506.68 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-5-(4-phenylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 11755928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).