[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate

C72H119NO25 — CID 42637544

IUPAC[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](NC(=O)[C@@H](CCCCCCCCCCCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](C/C=C/CCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](OC(=O)C([2H])([2H])[2H])[C@@H]2OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](OC(=O)C([2H])([2H])[2H])[C@H]1OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C72H119NO25/c1-13-15-17-19-21-23-25-27-28-29-30-31-32-34-36-38-40-42-44-60(89-50(5)76)70(84)73-58(63(90-51(6)77)59(88-49(4)75)43-41-39-37-35-33-26-24-22-20-18-16-14-2)45-86-71-68(95-56(11)82)67(94-55(10)81)65(92-53(8)79)62(98-71)47-87-72-69(96-57(12)83)66(93-54(9)80)64(91-52(7)78)61(97-72)46-85-48(3)74/h39,41,58-69,71-72H,13-38,40,42-47H2,1-12H3,(H,73,84)/b41-39+/t58-,59+,60+,61+,62+,63-,64-,65+,66-,67-,68+,69+,71+,72+/m0/s1/i3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,12D3
InChIKeyVXGQMTPWEIVOMB-GCTGNFJHSA-N
MW1428.91 g/mol
LogP11.20
Rot. Bonds62

About [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate

[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate (PubChem CID 42637544) has the molecular formula C72H119NO25 and a molecular weight of 1428.91 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate
PubChem CID42637544
Molecular FormulaC72H119NO25
Molecular Weight1428.91 g/mol
Exact Mass1428.00
IUPAC Name[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate
SMILES[2H]C([2H])([2H])C(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](NC(=O)[C@@H](CCCCCCCCCCCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](C/C=C/CCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](OC(=O)C([2H])([2H])[2H])[C@@H]2OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](OC(=O)C([2H])([2H])[2H])[C@H]1OC(=O)C([2H])([2H])[2H]
InChIInChI=1S/C72H119NO25/c1-13-15-17-19-21-23-25-27-28-29-30-31-32-34-36-38-40-42-44-60(89-50(5)76)70(84)73-58(63(90-51(6)77)59(88-49(4)75)43-41-39-37-35-33-26-24-22-20-18-16-14-2)45-86-71-68(95-56(11)82)67(94-55(10)81)65(92-53(8)79)62(98-71)47-87-72-69(96-57(12)83)66(93-54(9)80)64(91-52(7)78)61(97-72)46-85-48(3)74/h39,41,58-69,71-72H,13-38,40,42-47H2,1-12H3,(H,73,84)/b41-39+/t58-,59+,60+,61+,62+,63-,64-,65+,66-,67-,68+,69+,71+,72+/m0/s1/i3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,12D3
InChIKeyVXGQMTPWEIVOMB-GCTGNFJHSA-N
XLogP11.20
TPSA329.02 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds62
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.91
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate
CID 14374671
[(2R,3S,4R,5R,6R)-5-acetamido-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4-bis[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate
CID 42637609
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate
CID 11274823
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate
CID 162895988
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-19-methylicos-6-enoxy]oxan-2-yl]methyl acetate
CID 162994243
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate
CID 163111752
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 177469560
[(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate
CID 52931249
[(2R)-2-[(2S,3S,4R,5R)-5-[16-methyl-2-[[14-methyl-2-(2,2,2-trideuterioacetyl)oxyhexadecanoyl]amino]-3-(2,2,2-trideuterioacetyl)oxyoctadecoxy]-3,4-bis[(2,2,2-trideuterioacetyl)oxy]oxolan-2-yl]-2-(2,2,2-trideuterioacetyl)oxyethyl] 2,2,2-trideuterioacetate
CID 11829142
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-non-2-enoxy]oxan-2-yl]methyl acetate
CID 10939648
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 130467990
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4E,8E,10E)-3-benzoyloxy-2-[[(2R)-2-benzoyloxyhexadecanoyl]amino]-9-methyloctadeca-4,8,10-trienoxy]oxan-2-yl]methyl benzoate
CID 45257620

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate (CID 42637544) is [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate is [2H]C([2H])([2H])C(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H](NC(=O)[C@@H](CCCCCCCCCCCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](C/C=C/CCCCCCCCCCC)OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](OC(=O)C([2H])([2H])[2H])[C@@H]2OC(=O)C([2H])([2H])[2H])[C@H](OC(=O)C([2H])([2H])[2H])[C@@H](OC(=O)C([2H])([2H])[2H])[C@H]1OC(=O)C([2H])([2H])[2H].
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate?
The InChIKey is VXGQMTPWEIVOMB-GCTGNFJHSA-N. The full InChI is InChI=1S/C72H119NO25/c1-13-15-17-19-21-23-25-27-28-29-30-31-32-34-36-38-40-42-44-60(89-50(5)76)70(84)73-58(63(90-51(6)77)59(88-49(4)75)43-41-39-37-35-33-26-24-22-20-18-16-14-2)45-86-71-68(95-56(11)82)67(94-55(10)81)65(92-53(8)79)62(98-71)47-87-72-69(96-57(12)83)66(93-54(9)80)64(91-52(7)78)61(97-72)46-85-48(3)74/h39,41,58-69,71-72H,13-38,40,42-47H2,1-12H3,(H,73,84)/b41-39+/t58-,59+,60+,61+,62+,63-,64-,65+,66-,67-,68+,69+,71+,72+/m0/s1/i3D3,4D3,5D3,6D3,7D3,8D3,9D3,10D3,11D3,12D3.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate?
[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate has a molecular weight of 1428.91 g/mol, XLogP of 11.20, 62 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate is sourced from PubChem (CID 42637544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).