[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate

C74H142O7 — CID 58422931

IUPAC[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C74H142O7/c1-11-15-19-23-27-31-35-39-43-47-51-55-67(56-52-48-44-40-36-32-28-24-20-16-12-2)71(75)77-59-69-63(7)61(5)65(9)73(79-69)81-74-66(10)62(6)64(8)70(80-74)60-78-72(76)68(57-53-49-45-41-37-33-29-25-21-17-13-3)58-54-50-46-42-38-34-30-26-22-18-14-4/h61-70,73-74H,11-60H2,1-10H3/t61-,62-,63+,64+,65?,66?,69?,70?,73-,74-/m0/s1
InChIKeyVILPSVYJKMYCMH-NSIHILFPSA-N
MW1143.94 g/mol
LogP23.39
Rot. Bonds56

About [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate

[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate (PubChem CID 58422931) has the molecular formula C74H142O7 and a molecular weight of 1143.94 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
PubChem CID58422931
Molecular FormulaC74H142O7
Molecular Weight1143.94 g/mol
Exact Mass1143.08
IUPAC Name[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C74H142O7/c1-11-15-19-23-27-31-35-39-43-47-51-55-67(56-52-48-44-40-36-32-28-24-20-16-12-2)71(75)77-59-69-63(7)61(5)65(9)73(79-69)81-74-66(10)62(6)64(8)70(80-74)60-78-72(76)68(57-53-49-45-41-37-33-29-25-21-17-13-3)58-54-50-46-42-38-34-30-26-22-18-14-4/h61-70,73-74H,11-60H2,1-10H3/t61-,62-,63+,64+,65?,66?,69?,70?,73-,74-/m0/s1
InChIKeyVILPSVYJKMYCMH-NSIHILFPSA-N
XLogP23.39
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds56
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.94
LogP ≤ 523.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate with MolForge

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Launch Full Analysis

Related Compounds

Vizantin
CID 46186776
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tetradecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
CID 10996846
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-dodecyltetradecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-dodecyltetradecanoate
CID 46194005
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 46194006
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-pentadecylheptadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-pentadecylheptadecanoate
CID 46194134
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate
CID 46194135
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate
CID 46194260
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate
CID 46195663
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate
CID 46195802
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate
CID 46195803
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-decyltridecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-decyltridecanoate
CID 46195804
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-decyldodecanoate
CID 46196079

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate?
The IUPAC name of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate (CID 58422931) is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate.
What is the SMILES notation for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate?
The canonical SMILES for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.
What is the InChIKey of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate?
The InChIKey is VILPSVYJKMYCMH-NSIHILFPSA-N. The full InChI is InChI=1S/C74H142O7/c1-11-15-19-23-27-31-35-39-43-47-51-55-67(56-52-48-44-40-36-32-28-24-20-16-12-2)71(75)77-59-69-63(7)61(5)65(9)73(79-69)81-74-66(10)62(6)64(8)70(80-74)60-78-72(76)68(57-53-49-45-41-37-33-29-25-21-17-13-3)58-54-50-46-42-38-34-30-26-22-18-14-4/h61-70,73-74H,11-60H2,1-10H3/t61-,62-,63+,64+,65?,66?,69?,70?,73-,74-/m0/s1.
What are the key properties of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate?
[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate has a molecular weight of 1143.94 g/mol, XLogP of 23.39, 56 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate is sourced from PubChem (CID 58422931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).