[(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate

C103H200O15Si — CID 153420978

IUPAC[(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC1O[C@H](OC2O[C@@H](CO)C(O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C103H200O15Si/c1-10-12-14-16-18-20-22-24-26-28-29-30-31-36-43-49-55-61-67-73-79-88(100(112)113-84-92-95(107)97(109)99(111)102(116-92)117-101-98(110)96(108)94(106)91(83-104)115-101)90(118-119(8,9)103(5,6)7)80-74-68-62-56-50-44-37-33-32-35-42-48-54-60-66-72-78-87-82-89(87)85(3)76-70-64-58-52-46-40-38-39-45-51-57-63-69-75-81-93(105)114-86(4)77-71-65-59-53-47-41-34-27-25-23-21-19-17-15-13-11-2/h85-92,94-99,101-102,104,106-111H,10-84H2,1-9H3/t85-,86-,87-,88+,89+,90+,91-,92?,94?,95+,96-,97-,98?,99?,101?,102+/m0/s1
InChIKeyLCWBXQMZYDTCHB-AOMRUAPSSA-N
MW1706.80 g/mol
LogP27.49
Rot. Bonds85

About [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate

[(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate (PubChem CID 153420978) has the molecular formula C103H200O15Si and a molecular weight of 1706.80 g/mol. Its IUPAC name is [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate.

Molecular Properties

Compound Name[(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
PubChem CID153420978
Molecular FormulaC103H200O15Si
Molecular Weight1706.80 g/mol
Exact Mass1705.47
IUPAC Name[(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC1O[C@H](OC2O[C@@H](CO)C(O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C103H200O15Si/c1-10-12-14-16-18-20-22-24-26-28-29-30-31-36-43-49-55-61-67-73-79-88(100(112)113-84-92-95(107)97(109)99(111)102(116-92)117-101-98(110)96(108)94(106)91(83-104)115-101)90(118-119(8,9)103(5,6)7)80-74-68-62-56-50-44-37-33-32-35-42-48-54-60-66-72-78-87-82-89(87)85(3)76-70-64-58-52-46-40-38-39-45-51-57-63-69-75-81-93(105)114-86(4)77-71-65-59-53-47-41-34-27-25-23-21-19-17-15-13-11-2/h85-92,94-99,101-102,104,106-111H,10-84H2,1-9H3/t85-,86-,87-,88+,89+,90+,91-,92?,94?,95+,96-,97-,98?,99?,101?,102+/m0/s1
InChIKeyLCWBXQMZYDTCHB-AOMRUAPSSA-N
XLogP27.49
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds85
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001706.80
LogP ≤ 527.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?
The IUPAC name of [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate (CID 153420978) is [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate.
What is the SMILES notation for [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?
The canonical SMILES for [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate is CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC1O[C@H](OC2O[C@@H](CO)C(O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O)[C@@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?
The InChIKey is LCWBXQMZYDTCHB-AOMRUAPSSA-N. The full InChI is InChI=1S/C103H200O15Si/c1-10-12-14-16-18-20-22-24-26-28-29-30-31-36-43-49-55-61-67-73-79-88(100(112)113-84-92-95(107)97(109)99(111)102(116-92)117-101-98(110)96(108)94(106)91(83-104)115-101)90(118-119(8,9)103(5,6)7)80-74-68-62-56-50-44-37-33-32-35-42-48-54-60-66-72-78-87-82-89(87)85(3)76-70-64-58-52-46-40-38-39-45-51-57-63-69-75-81-93(105)114-86(4)77-71-65-59-53-47-41-34-27-25-23-21-19-17-15-13-11-2/h85-92,94-99,101-102,104,106-111H,10-84H2,1-9H3/t85-,86-,87-,88+,89+,90+,91-,92?,94?,95+,96-,97-,98?,99?,101?,102+/m0/s1.
What are the key properties of [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate?
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate has a molecular weight of 1706.80 g/mol, XLogP of 27.49, 85 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-3,4,5-trihydroxy-6-[(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-19-[(2S)-icosan-2-yl]oxy-19-oxononadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate is sourced from PubChem (CID 153420978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).