[6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate

C74H134O17 — CID 130352794

IUPAC[6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C(=O)C[C@@H]1C[C@@H]1C[C@@H](O)[C@@H](CC)C(=O)OCC1OC(OC2OC(COC(=O)[C@H](CC)[C@H](O)C[C@H]3C[C@H]3CC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C74H134O17/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(5)59(75)45-53-43-55(53)47-61(77)57(9-3)71(85)87-49-63-65(79)67(81)69(83)73(89-63)91-74-70(84)68(82)66(80)64(90-74)50-88-72(86)58(10-4)62(78)48-56-44-54(56)46-60(76)52(6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h51-58,61-70,73-74,77-84H,7-50H2,1-6H3/t51-,52-,53-,54-,55+,56+,57+,58+,61+,62+,63?,64?,65?,66?,67?,68?,69?,70?,73?,74?/m0/s1
InChIKeyUJQIRKDWNLYMIT-ZNVQRIIRSA-N
MW1295.87 g/mol
LogP13.02
Rot. Bonds56

About [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate

[6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate (PubChem CID 130352794) has the molecular formula C74H134O17 and a molecular weight of 1295.87 g/mol. Its IUPAC name is [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate.

Molecular Properties

Compound Name[6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate
PubChem CID130352794
Molecular FormulaC74H134O17
Molecular Weight1295.87 g/mol
Exact Mass1294.96
IUPAC Name[6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate
SMILESCCCCCCCCCCCCCCCCCC[C@H](C)C(=O)C[C@@H]1C[C@@H]1C[C@@H](O)[C@@H](CC)C(=O)OCC1OC(OC2OC(COC(=O)[C@H](CC)[C@H](O)C[C@H]3C[C@H]3CC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C74H134O17/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(5)59(75)45-53-43-55(53)47-61(77)57(9-3)71(85)87-49-63-65(79)67(81)69(83)73(89-63)91-74-70(84)68(82)66(80)64(90-74)50-88-72(86)58(10-4)62(78)48-56-44-54(56)46-60(76)52(6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h51-58,61-70,73-74,77-84H,7-50H2,1-6H3/t51-,52-,53-,54-,55+,56+,57+,58+,61+,62+,63?,64?,65?,66?,67?,68?,69?,70?,73?,74?/m0/s1
InChIKeyUJQIRKDWNLYMIT-ZNVQRIIRSA-N
XLogP13.02
TPSA276.27 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds56
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001295.87
LogP ≤ 513.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,4S,6S)-6-[(2S,4S,5R)-6-[(2-ethyl-3-hydroxypentanoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate
CID 59281076
[(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 (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate
CID 46870051
[(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 (2R,3R)-3-hydroxy-2-methyloctadecanoate
CID 101434373
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
CID 45479269
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
[(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 (2R)-2-[(1R)-1-hydroxy-16-[2-(19-methoxy-20-methyloctatriacontyl)cyclopropyl]hexadecyl]hexacosanoate
CID 46870186
[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate
CID 132542132
[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[[(2R)-2-[(1R)-1-hydroxy-19-[(1S,2R)-2-[(2S)-4-[(2S)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-19-[(1S,2R)-2-[(2S)-4-[(2S)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
CID 155616886
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate
CID 129460770
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate
CID 71546858
[(2R,3R,5S)-5-[[(2R,3R,5S)-3-[(2R,5R)-3,4-dihydroxy-5-[[(2R)-2-[(1R)-1-hydroxy-18-[(1R)-2-[(17R,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]tetracosanoyl]oxymethyl]oxolan-2-yl]oxy-4-hydroxy-5-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-18-[(1R)-2-[(17R,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]tetracosanoate
CID 162472021
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate
CID 10805778

Frequently Asked Questions

What is the IUPAC name of [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate?
The IUPAC name of [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate (CID 130352794) is [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate.
What is the SMILES notation for [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate?
The canonical SMILES for [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate is CCCCCCCCCCCCCCCCCC[C@H](C)C(=O)C[C@@H]1C[C@@H]1C[C@@H](O)[C@@H](CC)C(=O)OCC1OC(OC2OC(COC(=O)[C@H](CC)[C@H](O)C[C@H]3C[C@H]3CC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate?
The InChIKey is UJQIRKDWNLYMIT-ZNVQRIIRSA-N. The full InChI is InChI=1S/C74H134O17/c1-7-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(5)59(75)45-53-43-55(53)47-61(77)57(9-3)71(85)87-49-63-65(79)67(81)69(83)73(89-63)91-74-70(84)68(82)66(80)64(90-74)50-88-72(86)58(10-4)62(78)48-56-44-54(56)46-60(76)52(6)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-8-2/h51-58,61-70,73-74,77-84H,7-50H2,1-6H3/t51-,52-,53-,54-,55+,56+,57+,58+,61+,62+,63?,64?,65?,66?,67?,68?,69?,70?,73?,74?/m0/s1.
What are the key properties of [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate?
[6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate has a molecular weight of 1295.87 g/mol, XLogP of 13.02, 56 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[[(2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2R,3R)-2-ethyl-3-hydroxy-4-[(1R,2S)-2-[(3S)-3-methyl-2-oxohenicosyl]cyclopropyl]butanoate is sourced from PubChem (CID 130352794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).