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

C66H126O7 — CID 58422929

IUPAC[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCCC)CCCCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C66H126O7/c1-11-15-19-23-27-31-35-39-43-47-59(48-44-40-36-32-28-24-20-16-12-2)63(67)69-51-61-55(7)53(5)57(9)65(71-61)73-66-58(10)54(6)56(8)62(72-66)52-70-64(68)60(49-45-41-37-33-29-25-21-17-13-3)50-46-42-38-34-30-26-22-18-14-4/h53-62,65-66H,11-52H2,1-10H3/t53-,54-,55+,56+,57?,58?,61?,62?,65-,66-/m0/s1
InChIKeyJZMQMJKUDMRALX-CMEOQSBCSA-N
MW1031.73 g/mol
LogP20.27
Rot. Bonds48

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

[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate (PubChem CID 58422929) has the molecular formula C66H126O7 and a molecular weight of 1031.73 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate
PubChem CID58422929
Molecular FormulaC66H126O7
Molecular Weight1031.73 g/mol
Exact Mass1030.95
IUPAC Name[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCCC)CCCCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C66H126O7/c1-11-15-19-23-27-31-35-39-43-47-59(48-44-40-36-32-28-24-20-16-12-2)63(67)69-51-61-55(7)53(5)57(9)65(71-61)73-66-58(10)54(6)56(8)62(72-66)52-70-64(68)60(49-45-41-37-33-29-25-21-17-13-3)50-46-42-38-34-30-26-22-18-14-4/h53-62,65-66H,11-52H2,1-10H3/t53-,54-,55+,56+,57?,58?,61?,62?,65-,66-/m0/s1
InChIKeyJZMQMJKUDMRALX-CMEOQSBCSA-N
XLogP20.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.73
LogP ≤ 520.27
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-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate 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-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate?
The IUPAC name of [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate (CID 58422929) is [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate.
What is the SMILES notation for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate?
The canonical SMILES for [(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate is CCCCCCCCCCCC(CCCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCCC)CCCCCCCCCCC)[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-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate?
The InChIKey is JZMQMJKUDMRALX-CMEOQSBCSA-N. The full InChI is InChI=1S/C66H126O7/c1-11-15-19-23-27-31-35-39-43-47-59(48-44-40-36-32-28-24-20-16-12-2)63(67)69-51-61-55(7)53(5)57(9)65(71-61)73-66-58(10)54(6)56(8)62(72-66)52-70-64(68)60(49-45-41-37-33-29-25-21-17-13-3)50-46-42-38-34-30-26-22-18-14-4/h53-62,65-66H,11-52H2,1-10H3/t53-,54-,55+,56+,57?,58?,61?,62?,65-,66-/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-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate?
[(3R,4S,6S)-3,4,5-trimethyl-6-[(2S,4S,5R)-3,4,5-trimethyl-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate has a molecular weight of 1031.73 g/mol, XLogP of 20.27, 48 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-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate is sourced from PubChem (CID 58422929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).