[(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate

C26H38N2O9 — CID 89044592

IUPAC[(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])c2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](COC(=O)OCC)[C@@H](O)[C@H](O)[C@H]2O)nn1C([2H])(C)C
InChIInChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1/i6D3,12D2,14D
InChIKeyUAOCLDQAQNNEAX-FGCFIPODSA-N
MW528.63 g/mol
LogP2.51
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate

[(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate (PubChem CID 89044592) has the molecular formula C26H38N2O9 and a molecular weight of 528.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate
PubChem CID89044592
Molecular FormulaC26H38N2O9
Molecular Weight528.63 g/mol
Exact Mass528.30
IUPAC Name[(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])c2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](COC(=O)OCC)[C@@H](O)[C@H](O)[C@H]2O)nn1C([2H])(C)C
InChIInChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1/i6D3,12D2,14D
InChIKeyUAOCLDQAQNNEAX-FGCFIPODSA-N
XLogP2.51
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[4-[dideuterio-[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yloxy)phenyl]methyl]-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-5-methylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate
CID 46841196
ethyl [(2R,3S,4S,5R,6S)-6-[1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-[[4-(1,1,1,3,3,3-hexadeuteriopropan-2-yloxy)phenyl]methyl]-5-methylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 46840208
propan-2-yl [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 23543161
(2S,3R,4S,5S,6R)-2-[4-[dideuterio-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)phenyl]methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46840214
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 23543162
methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 91542285
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl propan-2-yl carbonate
CID 10142075
ethyl [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 87573758
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
CID 67386182
(2S,3R,4S,5S,6R)-2-[4-[[4-(2-deuteriopropan-2-yloxy)phenyl]methyl]-1-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-(trideuteriomethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46842213
acetyl acetate;ethanol;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol;scandium;tris(trifluoromethanesulfonic acid);[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxan-2-yl]methyl acetate
CID 161007443
ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 59713376

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate (CID 89044592) is [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate is [2H]C([2H])([2H])c1c(C([2H])([2H])c2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](COC(=O)OCC)[C@@H](O)[C@H](O)[C@H]2O)nn1C([2H])(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate?
The InChIKey is UAOCLDQAQNNEAX-FGCFIPODSA-N. The full InChI is InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1/i6D3,12D2,14D.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate?
[(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate has a molecular weight of 528.63 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[1-(2-deuteriopropan-2-yl)-4-[dideuterio-(4-propan-2-yloxyphenyl)methyl]-5-(trideuteriomethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ethyl carbonate is sourced from PubChem (CID 89044592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).