[(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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate

C55H104O13 — CID 156587947

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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate
SMILESCCCCCCCCCCCCCC[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/C55H104O13/c1-3-5-7-9-10-11-12-19-22-25-28-32-36-43(53(64)65-40-46-48(59)50(61)52(63)55(67-46)68-54-51(62)49(60)47(58)45(39-56)66-54)44(57)37-33-29-26-23-20-17-15-13-14-16-18-21-24-27-31-35-42-38-41(42)34-30-8-6-4-2/h41-52,54-63H,3-40H2,1-2H3/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,54-,55-/m1/s1
InChIKeyDPQAPOMBRPOCKF-UUBYDVGPSA-N
MW973.42 g/mol
LogP9.46
Rot. Bonds43

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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate

[(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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate (PubChem CID 156587947) has the molecular formula C55H104O13 and a molecular weight of 973.42 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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate.

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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate
PubChem CID156587947
Molecular FormulaC55H104O13
Molecular Weight973.42 g/mol
Exact Mass972.75
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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate
SMILESCCCCCCCCCCCCCC[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/C55H104O13/c1-3-5-7-9-10-11-12-19-22-25-28-32-36-43(53(64)65-40-46-48(59)50(61)52(63)55(67-46)68-54-51(62)49(60)47(58)45(39-56)66-54)44(57)37-33-29-26-23-20-17-15-13-14-16-18-21-24-27-31-35-42-38-41(42)34-30-8-6-4-2/h41-52,54-63H,3-40H2,1-2H3/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,54-,55-/m1/s1
InChIKeyDPQAPOMBRPOCKF-UUBYDVGPSA-N
XLogP9.46
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500973.42
LogP ≤ 59.46
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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate 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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate?
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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate (CID 156587947) 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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate.
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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate?
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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate is CCCCCCCCCCCCCC[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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate?
The InChIKey is DPQAPOMBRPOCKF-UUBYDVGPSA-N. The full InChI is InChI=1S/C55H104O13/c1-3-5-7-9-10-11-12-19-22-25-28-32-36-43(53(64)65-40-46-48(59)50(61)52(63)55(67-46)68-54-51(62)49(60)47(58)45(39-56)66-54)44(57)37-33-29-26-23-20-17-15-13-14-16-18-21-24-27-31-35-42-38-41(42)34-30-8-6-4-2/h41-52,54-63H,3-40H2,1-2H3/t41-,42-,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,54-,55-/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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate?
[(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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate has a molecular weight of 973.42 g/mol, XLogP of 9.46, 43 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,3S)-20-[(1R,2R)-2-hexylcyclopropyl]-3-hydroxy-2-tetradecylicosanoate is sourced from PubChem (CID 156587947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).