[(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

C26H38N2O9 — CID 46841196

IUPAC[(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
SMILES[2H]C([2H])(c1ccc(OC(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)c1c(O[C@@H]2O[C@H](COC(=O)OCC)[C@@H](O)[C@H](O)[C@H]2O)nn(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1C
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/i2D3,3D3,4D3,5D3,12D2,14D
InChIKeyUAOCLDQAQNNEAX-DYKYGOPISA-N
MW537.69 g/mol
LogP2.51
Rot. Bonds14

About [(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

[(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 (PubChem CID 46841196) has the molecular formula C26H38N2O9 and a molecular weight of 537.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID46841196
Molecular FormulaC26H38N2O9
Molecular Weight537.69 g/mol
Exact Mass537.35
IUPAC Name[(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
SMILES[2H]C([2H])(c1ccc(OC(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)c1c(O[C@@H]2O[C@H](COC(=O)OCC)[C@@H](O)[C@H](O)[C@H]2O)nn(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1C
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/i2D3,3D3,4D3,5D3,12D2,14D
InChIKeyUAOCLDQAQNNEAX-DYKYGOPISA-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 ≤ 500537.69
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [2H]C([2H])(c1ccc(OC(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)c1c(O[C@@H]2O[C@H](COC(=O)OCC)[C@@H](O)[C@H](O)[C@H]2O)nn(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1C.
What is the InChIKey of [(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?
The InChIKey is UAOCLDQAQNNEAX-DYKYGOPISA-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/i2D3,3D3,4D3,5D3,12D2,14D.
What are the key properties of [(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?
[(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 has a molecular weight of 537.69 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 [(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 is sourced from PubChem (CID 46841196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).