(2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid

C36H62O11 — CID 146028363

IUPAC(2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid
SMILES[2H][13CH]([2H])C[C@@]1([C@@H]2OC(C3O[C@@](O)(CO)[C@H]([13CH]([2H])[2H])C[C@@H]3[13CH]([2H])[2H])C[C@@H]2[13CH]([2H])[2H])CC[C@H]([C@]2([13CH]([2H])[2H])CC[C@]3(C[C@H](O)[C@@H]([13CH]([2H])[2H])C([C@H]([C@@H](OC)[C@H](C(=O)O)[13CH]([2H])[2H])[13CH]([2H])[2H])O3)O2)O1
InChIInChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24+,25-,26?,27+,28?,29+,30?,31+,33-,34-,35+,36-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D2,5+1D2,6+1D2,7+1D2,8+1D2
InChIKeyGAOZTHIDHYLHMS-KRXDHIRGSA-N
MW694.92 g/mol
LogP4.27
Rot. Bonds18

About (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid

(2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid (PubChem CID 146028363) has the molecular formula C36H62O11 and a molecular weight of 694.92 g/mol. Its IUPAC name is (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid.

Molecular Properties

Compound Name(2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid
PubChem CID146028363
Molecular FormulaC36H62O11
Molecular Weight694.92 g/mol
Exact Mass694.56
IUPAC Name(2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid
SMILES[2H][13CH]([2H])C[C@@]1([C@@H]2OC(C3O[C@@](O)(CO)[C@H]([13CH]([2H])[2H])C[C@@H]3[13CH]([2H])[2H])C[C@@H]2[13CH]([2H])[2H])CC[C@H]([C@]2([13CH]([2H])[2H])CC[C@]3(C[C@H](O)[C@@H]([13CH]([2H])[2H])C([C@H]([C@@H](OC)[C@H](C(=O)O)[13CH]([2H])[2H])[13CH]([2H])[2H])O3)O2)O1
InChIInChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24+,25-,26?,27+,28?,29+,30?,31+,33-,34-,35+,36-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D2,5+1D2,6+1D2,7+1D2,8+1D2
InChIKeyGAOZTHIDHYLHMS-KRXDHIRGSA-N
XLogP4.27
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.92
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid 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 (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid?
The IUPAC name of (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid (CID 146028363) is (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid.
What is the SMILES notation for (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid?
The canonical SMILES for (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid is [2H][13CH]([2H])C[C@@]1([C@@H]2OC(C3O[C@@](O)(CO)[C@H]([13CH]([2H])[2H])C[C@@H]3[13CH]([2H])[2H])C[C@@H]2[13CH]([2H])[2H])CC[C@H]([C@]2([13CH]([2H])[2H])CC[C@]3(C[C@H](O)[C@@H]([13CH]([2H])[2H])C([C@H]([C@@H](OC)[C@H](C(=O)O)[13CH]([2H])[2H])[13CH]([2H])[2H])O3)O2)O1.
What is the InChIKey of (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid?
The InChIKey is GAOZTHIDHYLHMS-KRXDHIRGSA-N. The full InChI is InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24+,25-,26?,27+,28?,29+,30?,31+,33-,34-,35+,36-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D2,5+1D2,6+1D2,7+1D2,8+1D2.
What are the key properties of (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid?
(2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid has a molecular weight of 694.92 g/mol, XLogP of 4.27, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R,3S)-5-[(3S,5R,6R)-3,5-bis(dideuterio(113C)methyl)-6-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(dideuterio(113C)methyl)oxolan-2-yl]-5-(2,2-dideuterio(213C)ethyl)oxolan-2-yl]-2,8-bis(dideuterio(113C)methyl)-7-hydroxy-1,10-dioxaspiro[4.5]decan-9-yl]-5,5-dideuterio-2-(dideuterio(113C)methyl)-3-methoxy(513C)pentanoic acid is sourced from PubChem (CID 146028363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).