(4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one

C49H67NO9 — CID 14038729

IUPAC(4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]([C@@H](CC[C@H](C)[C@]1(C)COC(C)(C)O1)OCc1ccccc1)[C@@H](C[C@H]1CC[C@H](C)[C@@H]([C@@H](C)C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)O1)OCOCc1ccccc1
InChIInChI=1S/C49H67NO9/c1-33-24-26-41(57-44(33)36(4)46(51)50-37(5)45(58-47(50)52)40-22-16-11-17-23-40)28-43(55-32-53-29-38-18-12-9-13-19-38)35(3)42(54-30-39-20-14-10-15-21-39)27-25-34(2)49(8)31-56-48(6,7)59-49/h9-23,33-37,41-45H,24-32H2,1-8H3/t33-,34-,35+,36+,37+,41+,42+,43+,44-,45+,49-/m0/s1
InChIKeyHTTHEORPVUPZLE-AGYHAGDISA-N
MW814.07 g/mol
LogP10.04
Rot. Bonds19

About (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 14038729) has the molecular formula C49H67NO9 and a molecular weight of 814.07 g/mol. Its IUPAC name is (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one
PubChem CID14038729
Molecular FormulaC49H67NO9
Molecular Weight814.07 g/mol
Exact Mass813.48
IUPAC Name(4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]([C@@H](CC[C@H](C)[C@]1(C)COC(C)(C)O1)OCc1ccccc1)[C@@H](C[C@H]1CC[C@H](C)[C@@H]([C@@H](C)C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)O1)OCOCc1ccccc1
InChIInChI=1S/C49H67NO9/c1-33-24-26-41(57-44(33)36(4)46(51)50-37(5)45(58-47(50)52)40-22-16-11-17-23-40)28-43(55-32-53-29-38-18-12-9-13-19-38)35(3)42(54-30-39-20-14-10-15-21-39)27-25-34(2)49(8)31-56-48(6,7)59-49/h9-23,33-37,41-45H,24-32H2,1-8H3/t33-,34-,35+,36+,37+,41+,42+,43+,44-,45+,49-/m0/s1
InChIKeyHTTHEORPVUPZLE-AGYHAGDISA-N
XLogP10.04
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.07
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one (CID 14038729) is (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one is C[C@H]([C@@H](CC[C@H](C)[C@]1(C)COC(C)(C)O1)OCc1ccccc1)[C@@H](C[C@H]1CC[C@H](C)[C@@H]([C@@H](C)C(=O)N2C(=O)O[C@@H](c3ccccc3)[C@H]2C)O1)OCOCc1ccccc1.
What is the InChIKey of (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is HTTHEORPVUPZLE-AGYHAGDISA-N. The full InChI is InChI=1S/C49H67NO9/c1-33-24-26-41(57-44(33)36(4)46(51)50-37(5)45(58-47(50)52)40-22-16-11-17-23-40)28-43(55-32-53-29-38-18-12-9-13-19-38)35(3)42(54-30-39-20-14-10-15-21-39)27-25-34(2)49(8)31-56-48(6,7)59-49/h9-23,33-37,41-45H,24-32H2,1-8H3/t33-,34-,35+,36+,37+,41+,42+,43+,44-,45+,49-/m0/s1.
What are the key properties of (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 814.07 g/mol, XLogP of 10.04, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-3-[(2R)-2-[(2S,3S,6R)-3-methyl-6-[(2R,3R,4R,7S)-3-methyl-4-phenylmethoxy-2-(phenylmethoxymethoxy)-7-[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]octyl]oxan-2-yl]propanoyl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 14038729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).