(4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one

C42H63NO10 — CID 44604331

IUPAC(4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@@H](C[C@H](O)CC[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H](CC[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)OCc2ccccc2)[C@@H]1C)OCOC
InChIInChI=1S/C42H63NO10/c1-8-15-34(51-27-48-7)24-33(44)20-22-38-30(4)39(53-42(5,6)52-38)29(3)37(49-25-31-16-11-9-12-17-31)23-21-36(45)28(2)40(46)43-35(26-50-41(43)47)32-18-13-10-14-19-32/h9-14,16-19,28-30,33-39,44-45H,8,15,20-27H2,1-7H3/t28-,29-,30-,33-,34+,35+,36+,37+,38-,39-/m1/s1
InChIKeyAZBFPDIYAQESCF-QZVQYHDXSA-N
MW741.96 g/mol
LogP7.18
Rot. Bonds21

About (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 44604331) has the molecular formula C42H63NO10 and a molecular weight of 741.96 g/mol. Its IUPAC name is (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID44604331
Molecular FormulaC42H63NO10
Molecular Weight741.96 g/mol
Exact Mass741.45
IUPAC Name(4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@@H](C[C@H](O)CC[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H](CC[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)OCc2ccccc2)[C@@H]1C)OCOC
InChIInChI=1S/C42H63NO10/c1-8-15-34(51-27-48-7)24-33(44)20-22-38-30(4)39(53-42(5,6)52-38)29(3)37(49-25-31-16-11-9-12-17-31)23-21-36(45)28(2)40(46)43-35(26-50-41(43)47)32-18-13-10-14-19-32/h9-14,16-19,28-30,33-39,44-45H,8,15,20-27H2,1-7H3/t28-,29-,30-,33-,34+,35+,36+,37+,38-,39-/m1/s1
InChIKeyAZBFPDIYAQESCF-QZVQYHDXSA-N
XLogP7.18
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.96
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 44604331) is (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one is CCC[C@@H](C[C@H](O)CC[C@H]1OC(C)(C)O[C@H]([C@H](C)[C@H](CC[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2c2ccccc2)OCc2ccccc2)[C@@H]1C)OCOC.
What is the InChIKey of (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is AZBFPDIYAQESCF-QZVQYHDXSA-N. The full InChI is InChI=1S/C42H63NO10/c1-8-15-34(51-27-48-7)24-33(44)20-22-38-30(4)39(53-42(5,6)52-38)29(3)37(49-25-31-16-11-9-12-17-31)23-21-36(45)28(2)40(46)43-35(26-50-41(43)47)32-18-13-10-14-19-32/h9-14,16-19,28-30,33-39,44-45H,8,15,20-27H2,1-7H3/t28-,29-,30-,33-,34+,35+,36+,37+,38-,39-/m1/s1.
What are the key properties of (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 741.96 g/mol, XLogP of 7.18, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2R,3S,6S,7R)-3-hydroxy-7-[(4R,5R,6R)-6-[(3R,5S)-3-hydroxy-5-(methoxymethoxy)octyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methyl-6-phenylmethoxyoctanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 44604331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).