(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid

C138H260N4O35P2 — CID 167653731

IUPAC(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C(=O)O)OC(=O)CCCCC.CCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)C(=O)O)OCCCCCC
InChIInChI=1S/C69H127N2O19P.C69H133N2O16P/c1-7-13-19-22-25-28-31-34-40-43-54(85-61(75)46-37-16-10-4)49-59(73)70-57(68(79)80)53-84-69-65(71-60(74)50-55(86-62(76)47-38-17-11-5)44-41-35-32-29-26-23-20-14-8-2)67(66(58(52-72)88-69)90-91(81,82)83)89-64(78)51-56(87-63(77)48-39-18-12-6)45-42-36-33-30-27-24-21-15-9-3;1-7-13-19-25-28-31-34-37-40-46-57(81-49-43-22-16-10-4)52-62(73)70-60(68(76)77)56-84-69-65(71-63(74)53-58(82-50-44-23-17-11-5)47-41-38-35-32-29-26-20-14-8-2)67(66(61(55-72)85-69)87-88(78,79)80)86-64(75)54-59(83-51-45-24-18-12-6)48-42-39-36-33-30-27-21-15-9-3/h54-58,65-67,69,72H,7-53H2,1-6H3,(H,70,73)(H,71,74)(H,79,80)(H2,81,82,83);57-61,65-67,69,72H,7-56H2,1-6H3,(H,70,73)(H,71,74)(H,76,77)(H2,78,79,80)/t54-,55-,56-,57+,58?,65+,66-,67-,69?;57-,58-,59-,60+,61?,65+,66-,67-,69?/m11/s1
InChIKeyQYHJRSDBCMJERO-OXVHMSEPSA-N
MW2597.54 g/mol
LogP30.57
Rot. Bonds125

About (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid

(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid (PubChem CID 167653731) has the molecular formula C138H260N4O35P2 and a molecular weight of 2597.54 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
PubChem CID167653731
Molecular FormulaC138H260N4O35P2
Molecular Weight2597.54 g/mol
Exact Mass2595.82
IUPAC Name(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C(=O)O)OC(=O)CCCCC.CCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)C(=O)O)OCCCCCC
InChIInChI=1S/C69H127N2O19P.C69H133N2O16P/c1-7-13-19-22-25-28-31-34-40-43-54(85-61(75)46-37-16-10-4)49-59(73)70-57(68(79)80)53-84-69-65(71-60(74)50-55(86-62(76)47-38-17-11-5)44-41-35-32-29-26-23-20-14-8-2)67(66(58(52-72)88-69)90-91(81,82)83)89-64(78)51-56(87-63(77)48-39-18-12-6)45-42-36-33-30-27-24-21-15-9-3;1-7-13-19-25-28-31-34-37-40-46-57(81-49-43-22-16-10-4)52-62(73)70-60(68(76)77)56-84-69-65(71-63(74)53-58(82-50-44-23-17-11-5)47-41-38-35-32-29-26-20-14-8-2)67(66(61(55-72)85-69)87-88(78,79)80)86-64(75)54-59(83-51-45-24-18-12-6)48-42-39-36-33-30-27-21-15-9-3/h54-58,65-67,69,72H,7-53H2,1-6H3,(H,70,73)(H,71,74)(H,79,80)(H2,81,82,83);57-61,65-67,69,72H,7-56H2,1-6H3,(H,70,73)(H,71,74)(H,76,77)(H2,78,79,80)/t54-,55-,56-,57+,58?,65+,66-,67-,69?;57-,58-,59-,60+,61?,65+,66-,67-,69?/m11/s1
InChIKeyQYHJRSDBCMJERO-OXVHMSEPSA-N
XLogP30.57
TPSA561.09 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds125
Heavy Atoms179
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002597.54
LogP ≤ 530.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid (CID 167653731) is (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid is CCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCC)C(=O)O)OC(=O)CCCCC.CCCCCCCCCCC[C@H](CC(=O)N[C@@H](COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCC)C(=O)O)OCCCCCC.
What is the InChIKey of (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid?
The InChIKey is QYHJRSDBCMJERO-OXVHMSEPSA-N. The full InChI is InChI=1S/C69H127N2O19P.C69H133N2O16P/c1-7-13-19-22-25-28-31-34-40-43-54(85-61(75)46-37-16-10-4)49-59(73)70-57(68(79)80)53-84-69-65(71-60(74)50-55(86-62(76)47-38-17-11-5)44-41-35-32-29-26-23-20-14-8-2)67(66(58(52-72)88-69)90-91(81,82)83)89-64(78)51-56(87-63(77)48-39-18-12-6)45-42-36-33-30-27-24-21-15-9-3;1-7-13-19-25-28-31-34-37-40-46-57(81-49-43-22-16-10-4)52-62(73)70-60(68(76)77)56-84-69-65(71-63(74)53-58(82-50-44-23-17-11-5)47-41-38-35-32-29-26-20-14-8-2)67(66(61(55-72)85-69)87-88(78,79)80)86-64(75)54-59(83-51-45-24-18-12-6)48-42-39-36-33-30-27-21-15-9-3/h54-58,65-67,69,72H,7-53H2,1-6H3,(H,70,73)(H,71,74)(H,79,80)(H2,81,82,83);57-61,65-67,69,72H,7-56H2,1-6H3,(H,70,73)(H,71,74)(H,76,77)(H2,78,79,80)/t54-,55-,56-,57+,58?,65+,66-,67-,69?;57-,58-,59-,60+,61?,65+,66-,67-,69?/m11/s1.
What are the key properties of (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid?
(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid has a molecular weight of 2597.54 g/mol, XLogP of 30.57, 125 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid;(2S)-2-[[(3R)-3-hexoxytetradecanoyl]amino]-3-[(3S,4R,5S)-3-[[(3R)-3-hexoxytetradecanoyl]amino]-4-[(3R)-3-hexoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid is sourced from PubChem (CID 167653731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).