1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one

C43H61NO6 — CID 169033932

IUPAC1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one
SMILESCOCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C43H61NO6/c1-47-31-19-14-12-10-8-6-4-5-7-9-11-13-18-22-42(46)44-33-39(45)32-38(44)34-50-43(35-20-16-15-17-21-35,36-23-27-40(48-2)28-24-36)37-25-29-41(49-3)30-26-37/h15-17,20-21,23-30,38-39,45H,4-14,18-19,22,31-34H2,1-3H3/t38-,39+/m0/s1
InChIKeyXSTQYHZEAUDSRZ-ZESVVUHVSA-N
MW687.96 g/mol
LogP9.08
Rot. Bonds24

About 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one (PubChem CID 169033932) has the molecular formula C43H61NO6 and a molecular weight of 687.96 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one
PubChem CID169033932
Molecular FormulaC43H61NO6
Molecular Weight687.96 g/mol
Exact Mass687.45
IUPAC Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one
SMILESCOCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C43H61NO6/c1-47-31-19-14-12-10-8-6-4-5-7-9-11-13-18-22-42(46)44-33-39(45)32-38(44)34-50-43(35-20-16-15-17-21-35,36-23-27-40(48-2)28-24-36)37-25-29-41(49-3)30-26-37/h15-17,20-21,23-30,38-39,45H,4-14,18-19,22,31-34H2,1-3H3/t38-,39+/m0/s1
InChIKeyXSTQYHZEAUDSRZ-ZESVVUHVSA-N
XLogP9.08
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.96
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one?
The IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one (CID 169033932) is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one is COCCCCCCCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one?
The InChIKey is XSTQYHZEAUDSRZ-ZESVVUHVSA-N. The full InChI is InChI=1S/C43H61NO6/c1-47-31-19-14-12-10-8-6-4-5-7-9-11-13-18-22-42(46)44-33-39(45)32-38(44)34-50-43(35-20-16-15-17-21-35,36-23-27-40(48-2)28-24-36)37-25-29-41(49-3)30-26-37/h15-17,20-21,23-30,38-39,45H,4-14,18-19,22,31-34H2,1-3H3/t38-,39+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one?
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one has a molecular weight of 687.96 g/mol, XLogP of 9.08, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-16-methoxyhexadecan-1-one is sourced from PubChem (CID 169033932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).