7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one

C42H63FO22 — CID 159454538

IUPAC7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one
SMILESC#CCC(CC(=O)CCCC)Cc1ccc(O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)C(O)C4O)[C@H](O)C3O)[C@H](O)C2O)c(CF)c1
InChIInChI=1S/C42H63FO22/c1-3-5-7-21(48)12-18(6-4-2)10-19-8-9-22(20(11-19)13-43)58-39-33(55)29(51)36(24(15-45)60-39)64-41-35(57)31(53)38(26(17-47)62-41)65-42-34(56)30(52)37(25(16-46)61-42)63-40-32(54)28(50)27(49)23(14-44)59-40/h2,8-9,11,18,23-42,44-47,49-57H,3,5-7,10,12-17H2,1H3/t18?,23?,24?,25?,26?,27-,28+,29-,30?,31-,32?,33?,34?,35?,36+,37-,38+,39-,40-,41-,42-/m1/s1
InChIKeyAVSQBLTUJYPRSD-FDCAPOAXSA-N
MW938.94 g/mol
LogP-4.86
Rot. Bonds21

About 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one

7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one (PubChem CID 159454538) has the molecular formula C42H63FO22 and a molecular weight of 938.94 g/mol. Its IUPAC name is 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one.

Molecular Properties

Compound Name7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one
PubChem CID159454538
Molecular FormulaC42H63FO22
Molecular Weight938.94 g/mol
Exact Mass938.38
IUPAC Name7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one
SMILESC#CCC(CC(=O)CCCC)Cc1ccc(O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)C(O)C4O)[C@H](O)C3O)[C@H](O)C2O)c(CF)c1
InChIInChI=1S/C42H63FO22/c1-3-5-7-21(48)12-18(6-4-2)10-19-8-9-22(20(11-19)13-43)58-39-33(55)29(51)36(24(15-45)60-39)64-41-35(57)31(53)38(26(17-47)62-41)65-42-34(56)30(52)37(25(16-46)61-42)63-40-32(54)28(50)27(49)23(14-44)59-40/h2,8-9,11,18,23-42,44-47,49-57H,3,5-7,10,12-17H2,1H3/t18?,23?,24?,25?,26?,27-,28+,29-,30?,31-,32?,33?,34?,35?,36+,37-,38+,39-,40-,41-,42-/m1/s1
InChIKeyAVSQBLTUJYPRSD-FDCAPOAXSA-N
XLogP-4.86
TPSA353.90 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.94
LogP ≤ 5-4.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one with MolForge

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Related Compounds

7-[[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]dec-9-yn-5-one;N-[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2-prop-2-ynyloctanamide;(3S,4S,6S)-6-[2-(difluoromethyl)-4-(hex-5-ynoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;N-[4-[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]hex-5-ynamide;2-propoxyethyl 3-[[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]hex-5-ynoate;2-propoxyethyl 3-[[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]hex-5-ynoate;2-propoxyethyl 3-[[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]hex-5-ynoate
CID 162211475
N-[[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]methyl]nonanamide
CID 102380110
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]heptan-2-one
CID 45378596
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-octylphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749339
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-(4-heptylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86749341
1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one
CID 24759317
2-[6-(4-ethyl-2-methylphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methylphenoxy]oxane-3,4,5-triol;methane
CID 158529895
2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 163026122
2-[5-butoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 15108713
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10462067
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 146629021
(2S,5R)-2-[(2S,3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-prop-2-ynoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121286096

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one?
The IUPAC name of 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one (CID 159454538) is 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one.
What is the SMILES notation for 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one?
The canonical SMILES for 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one is C#CCC(CC(=O)CCCC)Cc1ccc(O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)C(O)C4O)[C@H](O)C3O)[C@H](O)C2O)c(CF)c1.
What is the InChIKey of 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one?
The InChIKey is AVSQBLTUJYPRSD-FDCAPOAXSA-N. The full InChI is InChI=1S/C42H63FO22/c1-3-5-7-21(48)12-18(6-4-2)10-19-8-9-22(20(11-19)13-43)58-39-33(55)29(51)36(24(15-45)60-39)64-41-35(57)31(53)38(26(17-47)62-41)65-42-34(56)30(52)37(25(16-46)61-42)63-40-32(54)28(50)27(49)23(14-44)59-40/h2,8-9,11,18,23-42,44-47,49-57H,3,5-7,10,12-17H2,1H3/t18?,23?,24?,25?,26?,27-,28+,29-,30?,31-,32?,33?,34?,35?,36+,37-,38+,39-,40-,41-,42-/m1/s1.
What are the key properties of 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one?
7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one has a molecular weight of 938.94 g/mol, XLogP of -4.86, 21 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(2S,4R,5R)-5-[(2R,4R,5R)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]methyl]dec-9-yn-5-one is sourced from PubChem (CID 159454538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).