4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid

C52H98NO14P — CID 154245413

IUPAC4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](COC(=O)CCC(=O)O)OC(O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C52H98NO14P/c1-4-7-10-13-16-19-21-22-25-27-30-33-36-42(35-32-29-26-24-20-17-14-11-8-5-2)51(59)66-50-48(53-45(55)40-43(54)37-34-31-28-23-18-15-12-9-6-3)52(60)65-44(49(50)67-68(61,62)63)41-64-47(58)39-38-46(56)57/h42-44,48-50,52,54,60H,4-41H2,1-3H3,(H,53,55)(H,56,57)(H2,61,62,63)/t42?,43-,44-,48-,49-,50-,52?/m1/s1
InChIKeyZTDBOCRGQJDDCA-XGYJULFTSA-N
MW992.32 g/mol
LogP11.68
Rot. Bonds46

About 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 154245413) has the molecular formula C52H98NO14P and a molecular weight of 992.32 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID154245413
Molecular FormulaC52H98NO14P
Molecular Weight992.32 g/mol
Exact Mass991.67
IUPAC Name4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](COC(=O)CCC(=O)O)OC(O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
InChIInChI=1S/C52H98NO14P/c1-4-7-10-13-16-19-21-22-25-27-30-33-36-42(35-32-29-26-24-20-17-14-11-8-5-2)51(59)66-50-48(53-45(55)40-43(54)37-34-31-28-23-18-15-12-9-6-3)52(60)65-44(49(50)67-68(61,62)63)41-64-47(58)39-38-46(56)57/h42-44,48-50,52,54,60H,4-41H2,1-3H3,(H,53,55)(H,56,57)(H2,61,62,63)/t42?,43-,44-,48-,49-,50-,52?/m1/s1
InChIKeyZTDBOCRGQJDDCA-XGYJULFTSA-N
XLogP11.68
TPSA235.45 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500992.32
LogP ≤ 511.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid (CID 154245413) is 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](COC(=O)CCC(=O)O)OC(O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC.
What is the InChIKey of 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is ZTDBOCRGQJDDCA-XGYJULFTSA-N. The full InChI is InChI=1S/C52H98NO14P/c1-4-7-10-13-16-19-21-22-25-27-30-33-36-42(35-32-29-26-24-20-17-14-11-8-5-2)51(59)66-50-48(53-45(55)40-43(54)37-34-31-28-23-18-15-12-9-6-3)52(60)65-44(49(50)67-68(61,62)63)41-64-47(58)39-38-46(56)57/h42-44,48-50,52,54,60H,4-41H2,1-3H3,(H,53,55)(H,56,57)(H2,61,62,63)/t42?,43-,44-,48-,49-,50-,52?/m1/s1.
What are the key properties of 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 992.32 g/mol, XLogP of 11.68, 46 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5R)-4-(2-dodecylhexadecanoyloxy)-6-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-3-phosphonooxyoxan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 154245413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).