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

C26H38N2O9 — CID 46840208

IUPACethyl [(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
SMILES[2H]C([2H])([2H])C(Oc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OCC)[C@@H](O)[C@H](O)[C@H]3O)nn(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2C)cc1)C([2H])([2H])[2H]
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/i2D3,3D3,4D3,5D3,14D
InChIKeyUAOCLDQAQNNEAX-LTBIQNOWSA-N
MW535.67 g/mol
LogP2.51
Rot. Bonds14

About 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

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 (PubChem CID 46840208) has the molecular formula C26H38N2O9 and a molecular weight of 535.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl [(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
PubChem CID46840208
Molecular FormulaC26H38N2O9
Molecular Weight535.67 g/mol
Exact Mass535.34
IUPAC Nameethyl [(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
SMILES[2H]C([2H])([2H])C(Oc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OCC)[C@@H](O)[C@H](O)[C@H]3O)nn(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2C)cc1)C([2H])([2H])[2H]
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/i2D3,3D3,4D3,5D3,14D
InChIKeyUAOCLDQAQNNEAX-LTBIQNOWSA-N
XLogP2.51
TPSA141.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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

Launch Full Analysis

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
[(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
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
[(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
(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
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
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
(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
[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 143401149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])C(Oc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OCC)[C@@H](O)[C@H](O)[C@H]3O)nn(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2C)cc1)C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is UAOCLDQAQNNEAX-LTBIQNOWSA-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/i2D3,3D3,4D3,5D3,14D.
What are the key properties of 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?
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 has a molecular weight of 535.67 g/mol, XLogP of 2.51, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46840208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).