5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid

C60H106O29 — CID 45359315

IUPAC5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
SMILESCCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC(C)=O
InChIInChI=1S/C60H106O29/c1-6-10-14-18-35(80-33(5)64)22-34(65)23-46(68)81-37(20-16-12-8-3)25-40(85-59-56(78)53(75)50(72)43(31-62)88-59)28-48(70)83-38(21-17-13-9-4)26-41(86-60-57(79)54(76)51(73)44(32-63)89-60)29-47(69)82-36(19-15-11-7-2)24-39(27-45(66)67)84-58-55(77)52(74)49(71)42(30-61)87-58/h34-44,49-63,65,71-79H,6-32H2,1-5H3,(H,66,67)
InChIKeyVTVMPQHEBKKBKJ-UHFFFAOYSA-N
MW1291.48 g/mol
LogP0.10
Rot. Bonds45

About 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid

5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (PubChem CID 45359315) has the molecular formula C60H106O29 and a molecular weight of 1291.48 g/mol. Its IUPAC name is 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.

Molecular Properties

Compound Name5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
PubChem CID45359315
Molecular FormulaC60H106O29
Molecular Weight1291.48 g/mol
Exact Mass1290.68
IUPAC Name5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
SMILESCCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC(C)=O
InChIInChI=1S/C60H106O29/c1-6-10-14-18-35(80-33(5)64)22-34(65)23-46(68)81-37(20-16-12-8-3)25-40(85-59-56(78)53(75)50(72)43(31-62)88-59)28-48(70)83-38(21-17-13-9-4)26-41(86-60-57(79)54(76)51(73)44(32-63)89-60)29-47(69)82-36(19-15-11-7-2)24-39(27-45(66)67)84-58-55(77)52(74)49(71)42(30-61)87-58/h34-44,49-63,65,71-79H,6-32H2,1-5H3,(H,66,67)
InChIKeyVTVMPQHEBKKBKJ-UHFFFAOYSA-N
XLogP0.10
TPSA460.87 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.48
LogP ≤ 50.10
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid with MolForge

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Related Compounds

(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 38355726
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608179
(3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid
CID 163066284
(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid
CID 10629760
3-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxydecanoyloxy]decanoic acid;(2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174931355
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
The IUPAC name of 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (CID 45359315) is 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.
What is the SMILES notation for 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
The canonical SMILES for 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC(C)=O.
What is the InChIKey of 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
The InChIKey is VTVMPQHEBKKBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H106O29/c1-6-10-14-18-35(80-33(5)64)22-34(65)23-46(68)81-37(20-16-12-8-3)25-40(85-59-56(78)53(75)50(72)43(31-62)88-59)28-48(70)83-38(21-17-13-9-4)26-41(86-60-57(79)54(76)51(73)44(32-63)89-60)29-47(69)82-36(19-15-11-7-2)24-39(27-45(66)67)84-58-55(77)52(74)49(71)42(30-61)87-58/h34-44,49-63,65,71-79H,6-32H2,1-5H3,(H,66,67).
What are the key properties of 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?
5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid has a molecular weight of 1291.48 g/mol, XLogP of 0.10, 45 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is sourced from PubChem (CID 45359315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).