22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid

C50H90O20 — CID 123960090

IUPAC22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid
SMILESCCCCC(CCCC(O)C(C)CCCCCCCCCCCCCCC(O)C(=O)O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OC(COC(=O)CC(C)C)C(OC(C)=O)C(O)C1O
InChIInChI=1S/C50H90O20/c1-6-7-22-33(23-20-25-34(52)31(4)21-18-16-14-12-10-8-9-11-13-15-17-19-24-35(53)47(61)62)67-49-45(40(57)36(54)27-64-49)70-50-46(41(58)37(55)28-65-50)69-48-43(60)42(59)44(66-32(5)51)38(68-48)29-63-39(56)26-30(2)3/h30-31,33-38,40-46,48-50,52-55,57-60H,6-29H2,1-5H3,(H,61,62)
InChIKeySFFDLNBCMDTFKJ-UHFFFAOYSA-N
MW1011.25 g/mol
LogP3.53
Rot. Bonds35

About 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid

22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid (PubChem CID 123960090) has the molecular formula C50H90O20 and a molecular weight of 1011.25 g/mol. Its IUPAC name is 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid.

Molecular Properties

Compound Name22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid
PubChem CID123960090
Molecular FormulaC50H90O20
Molecular Weight1011.25 g/mol
Exact Mass1010.60
IUPAC Name22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid
SMILESCCCCC(CCCC(O)C(C)CCCCCCCCCCCCCCC(O)C(=O)O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OC(COC(=O)CC(C)C)C(OC(C)=O)C(O)C1O
InChIInChI=1S/C50H90O20/c1-6-7-22-33(23-20-25-34(52)31(4)21-18-16-14-12-10-8-9-11-13-15-17-19-24-35(53)47(61)62)67-49-45(40(57)36(54)27-64-49)70-50-46(41(58)37(55)28-65-50)69-48-43(60)42(59)44(66-32(5)51)38(68-48)29-63-39(56)26-30(2)3/h30-31,33-38,40-46,48-50,52-55,57-60H,6-29H2,1-5H3,(H,61,62)
InChIKeySFFDLNBCMDTFKJ-UHFFFAOYSA-N
XLogP3.53
TPSA307.12 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.25
LogP ≤ 53.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid?
The IUPAC name of 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid (CID 123960090) is 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid.
What is the SMILES notation for 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid?
The canonical SMILES for 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid is CCCCC(CCCC(O)C(C)CCCCCCCCCCCCCCC(O)C(=O)O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OC(COC(=O)CC(C)C)C(OC(C)=O)C(O)C1O.
What is the InChIKey of 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid?
The InChIKey is SFFDLNBCMDTFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90O20/c1-6-7-22-33(23-20-25-34(52)31(4)21-18-16-14-12-10-8-9-11-13-15-17-19-24-35(53)47(61)62)67-49-45(40(57)36(54)27-64-49)70-50-46(41(58)37(55)28-65-50)69-48-43(60)42(59)44(66-32(5)51)38(68-48)29-63-39(56)26-30(2)3/h30-31,33-38,40-46,48-50,52-55,57-60H,6-29H2,1-5H3,(H,61,62).
What are the key properties of 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid?
22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid has a molecular weight of 1011.25 g/mol, XLogP of 3.53, 35 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[3-[3-[5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,18-dihydroxy-17-methylhexacosanoic acid is sourced from PubChem (CID 123960090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).