(1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

C32H40O7S — CID 10303371

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC(C)C(=O)c2ccccc2)c1
InChIInChI=1S/C32H40O7S/c1-22(32(37)25-10-4-3-5-11-25)39-31(36)12-7-16-40-17-15-28-27(29(34)20-30(28)35)14-13-26(33)19-23-8-6-9-24(18-23)21-38-2/h3-6,8-11,13-14,18,22,26-29,33-34H,7,12,15-17,19-21H2,1-2H3/b14-13+/t22?,26-,27-,28-,29-/m1/s1
InChIKeyMPPKVOYCNCHOKU-NXLOCWNYSA-N
MW568.73 g/mol
LogP4.58
Rot. Bonds16

About (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

(1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (PubChem CID 10303371) has the molecular formula C32H40O7S and a molecular weight of 568.73 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
PubChem CID10303371
Molecular FormulaC32H40O7S
Molecular Weight568.73 g/mol
Exact Mass568.25
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
SMILESCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC(C)C(=O)c2ccccc2)c1
InChIInChI=1S/C32H40O7S/c1-22(32(37)25-10-4-3-5-11-25)39-31(36)12-7-16-40-17-15-28-27(29(34)20-30(28)35)14-13-26(33)19-23-8-6-9-24(18-23)21-38-2/h3-6,8-11,13-14,18,22,26-29,33-34H,7,12,15-17,19-21H2,1-2H3/b14-13+/t22?,26-,27-,28-,29-/m1/s1
InChIKeyMPPKVOYCNCHOKU-NXLOCWNYSA-N
XLogP4.58
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.73
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (CID 10303371) is (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC(C)C(=O)c2ccccc2)c1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
The InChIKey is MPPKVOYCNCHOKU-NXLOCWNYSA-N. The full InChI is InChI=1S/C32H40O7S/c1-22(32(37)25-10-4-3-5-11-25)39-31(36)12-7-16-40-17-15-28-27(29(34)20-30(28)35)14-13-26(33)19-23-8-6-9-24(18-23)21-38-2/h3-6,8-11,13-14,18,22,26-29,33-34H,7,12,15-17,19-21H2,1-2H3/b14-13+/t22?,26-,27-,28-,29-/m1/s1.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?
(1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate has a molecular weight of 568.73 g/mol, XLogP of 4.58, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is sourced from PubChem (CID 10303371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).