[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate

C62H118O13 — CID 156587301

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCCCC
InChIInChI=1S/C62H118O13/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-39-43-50(60(71)72-47-53-55(66)57(68)59(70)62(74-53)75-61-58(69)56(67)54(65)52(46-63)73-61)51(64)44-40-36-33-30-27-24-21-18-19-22-25-28-31-34-38-42-49-45-48(49)41-37-8-6-4-2/h48-59,61-70H,3-47H2,1-2H3/t48-,49-,50+,51+,52-,53-,54-,55-,56+,57+,58-,59-,61-,62-/m1/s1
InChIKeyUXMPVSBQNLANCZ-LXOPDUSLSA-N
MW1071.61 g/mol
LogP12.19
Rot. Bonds50

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate (PubChem CID 156587301) has the molecular formula C62H118O13 and a molecular weight of 1071.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate
PubChem CID156587301
Molecular FormulaC62H118O13
Molecular Weight1071.61 g/mol
Exact Mass1070.86
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCCCC
InChIInChI=1S/C62H118O13/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-39-43-50(60(71)72-47-53-55(66)57(68)59(70)62(74-53)75-61-58(69)56(67)54(65)52(46-63)73-61)51(64)44-40-36-33-30-27-24-21-18-19-22-25-28-31-34-38-42-49-45-48(49)41-37-8-6-4-2/h48-59,61-70H,3-47H2,1-2H3/t48-,49-,50+,51+,52-,53-,54-,55-,56+,57+,58-,59-,61-,62-/m1/s1
InChIKeyUXMPVSBQNLANCZ-LXOPDUSLSA-N
XLogP12.19
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.61
LogP ≤ 512.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate (CID 156587301) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate is CCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCCCC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate?
The InChIKey is UXMPVSBQNLANCZ-LXOPDUSLSA-N. The full InChI is InChI=1S/C62H118O13/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-39-43-50(60(71)72-47-53-55(66)57(68)59(70)62(74-53)75-61-58(69)56(67)54(65)52(46-63)73-61)51(64)44-40-36-33-30-27-24-21-18-19-22-25-28-31-34-38-42-49-45-48(49)41-37-8-6-4-2/h48-59,61-70H,3-47H2,1-2H3/t48-,49-,50+,51+,52-,53-,54-,55-,56+,57+,58-,59-,61-,62-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate has a molecular weight of 1071.61 g/mol, XLogP of 12.19, 50 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2S)-2-[(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl]tricosanoate is sourced from PubChem (CID 156587301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).