[(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate

C36H59NO17S3 — CID 59052062

IUPAC[(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate
SMILESC[C@H]([C@H](O)C[C@@H](O)CC[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)C[C@@H](O)CC[C@@H](OS(C)(=O)=O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](CC[C@@H](C)O)OS(C)(=O)=O
InChIInChI=1S/C36H59NO17S3/c1-22(38)13-16-32(52-55(5,45)46)23(2)30(41)19-27(39)14-17-33(53-56(6,47)48)24(3)31(42)20-28(40)15-18-34(54-57(7,49)50)25(4)35(43)37-29(21-51-36(37)44)26-11-9-8-10-12-26/h8-12,22-25,27-30,32-34,38-41H,13-21H2,1-7H3/t22-,23-,24+,25+,27+,28+,29-,30-,32-,33+,34-/m1/s1
InChIKeyLBXMLXVYFWPGBW-QDFMUCTASA-N
MW874.06 g/mol
LogP1.80
Rot. Bonds26

About [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate

[(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate (PubChem CID 59052062) has the molecular formula C36H59NO17S3 and a molecular weight of 874.06 g/mol. Its IUPAC name is [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate
PubChem CID59052062
Molecular FormulaC36H59NO17S3
Molecular Weight874.06 g/mol
Exact Mass873.29
IUPAC Name[(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate
SMILESC[C@H]([C@H](O)C[C@@H](O)CC[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)C[C@@H](O)CC[C@@H](OS(C)(=O)=O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](CC[C@@H](C)O)OS(C)(=O)=O
InChIInChI=1S/C36H59NO17S3/c1-22(38)13-16-32(52-55(5,45)46)23(2)30(41)19-27(39)14-17-33(53-56(6,47)48)24(3)31(42)20-28(40)15-18-34(54-57(7,49)50)25(4)35(43)37-29(21-51-36(37)44)26-11-9-8-10-12-26/h8-12,22-25,27-30,32-34,38-41H,13-21H2,1-7H3/t22-,23-,24+,25+,27+,28+,29-,30-,32-,33+,34-/m1/s1
InChIKeyLBXMLXVYFWPGBW-QDFMUCTASA-N
XLogP1.80
TPSA274.71 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.06
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate with MolForge

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Related Compounds

(4R)-3-[(2R,3S)-3-hydroxy-2-methylnonanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10936532
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102386100
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
3-(3-hydroxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 144592023
3-(3-hydroxy-2-methyl-3-pyrrolidin-2-ylpropanoyl)-4-phenyl-1,3-oxazolidin-2-one;methanol
CID 144592022
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
tert-butyl 4,5-dimethyl-3-(2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl)hexanoate
CID 21358821
(4S)-4-phenyl-3-[(2R,3S,5S)-2,3,5-trimethyl-7-phenylmethoxyheptanoyl]-1,3-oxazolidin-2-one
CID 11384699
(4S)-3-[(2S)-2-[(1R)-1-hydroxyethyl]hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134837890
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(2R,3R)-1,4-bis[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2,3-diphenylbutane-1,4-dione
CID 10482928
tert-butyl 2-[(1R,2R)-1-hydroxy-2-methyl-3-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propyl]pyrrolidine-1-carboxylate
CID 118193058

Frequently Asked Questions

What is the IUPAC name of [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate?
The IUPAC name of [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate (CID 59052062) is [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate.
What is the SMILES notation for [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate?
The canonical SMILES for [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate is C[C@H]([C@H](O)C[C@@H](O)CC[C@H](OS(C)(=O)=O)[C@@H](C)C(=O)C[C@@H](O)CC[C@@H](OS(C)(=O)=O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@@H](CC[C@@H](C)O)OS(C)(=O)=O.
What is the InChIKey of [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate?
The InChIKey is LBXMLXVYFWPGBW-QDFMUCTASA-N. The full InChI is InChI=1S/C36H59NO17S3/c1-22(38)13-16-32(52-55(5,45)46)23(2)30(41)19-27(39)14-17-33(53-56(6,47)48)24(3)31(42)20-28(40)15-18-34(54-57(7,49)50)25(4)35(43)37-29(21-51-36(37)44)26-11-9-8-10-12-26/h8-12,22-25,27-30,32-34,38-41H,13-21H2,1-7H3/t22-,23-,24+,25+,27+,28+,29-,30-,32-,33+,34-/m1/s1.
What are the key properties of [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate?
[(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate has a molecular weight of 874.06 g/mol, XLogP of 1.80, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R,6R,7R,9S,12S,13R,16S,19R,20S)-2,7,9,16-tetrahydroxy-6,13,20-trimethyl-12,19-bis(methylsulfonyloxy)-14,21-dioxo-21-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]henicosan-5-yl] methanesulfonate is sourced from PubChem (CID 59052062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).