Basic information
- CAS
125640-33-7- Standard SMILES
COC1C(O)C(COS(=O)(=O)O)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CC(=O)CC(C)C)C8C(=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2O)C1O- InChIKey
CEMJJEHGFGIXGV-UHFFFAOYSA-N- Molecular formula
- C54H84O32S3
- Average molar mass
- 1,341.4 g/mol
- Monoisotopic mass
- 1,340.410784
Names & identifiers
- Preferred name
- Cucumechinoside D
- IUPAC
- [6-[4,5-dihydroxy-6-[4-hydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
- English name
- Lanost-7-en-18-oicacid, 20-hydroxy-3-[(O-3-O-methyl-6-O-sulfo-b-D-glucopyranosyl-(1(R)3)-O-6-O-sulfo-b-D-glucopyranosyl-(1(R)4)-O-6-deoxy-b-D-glucopyranosyl-(1(R)2)-4-O-sulfo-b-D-xylopyranosyl)oxy]-16,23-dioxo-, g-lactone, (3b)- (9CI)
- Molecular formula
- C54H84O32S3
- Molecular weight
- 1341.41
Names & synonyms
Cucumechinoside D[6-[4,5-dihydroxy-6-[4-hydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-[3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate125640-33-7Lanost-7-en-18-oic acid, 20-hydroxy-3-((O-3-O-methyl-6-O-sulfo-beta-D-glucopyranosyl-(1-3)-O-6-O-sulfo-beta-D-glucopyranosyl-(1-4)-O-6-deoxy-beta-D-glucopyranosyl-(1-2)-4-O-sulfo-beta-D-xylopyranosyl)oxy)-16,23-dioxo-, gamma-lactone, (3beta)-Lanost-7-en-18-oic acid, 20-hydroxy-3-[(O-3-O-methyl-6-O-sulfo-β-D-glucopyranosyl-(1→3)-O-6-O-sulfo-β-D-glucopyranosyl-(1→4)-O-6-deoxy-β-D-glucopyranosyl-(1→2)-4-O-sulfo-β-D-xylopyranosyl)oxy]-16,23-dioxo-, γ-lactone, (3β)- (9CI)Lanost-7-en-18-oicacid, 20-hydroxy-3-[(O-3-O-methyl-6-O-sulfo-b-D-glucopyranosyl-(1(R)3)-O-6-O-sulfo-b-D-glucopyranosyl-(1(R)4)-O-6-deoxy-b-D-glucopyranosyl-(1(R)2)-4-O-sulfo-b-D-xylopyranosyl)oxy]-16,23-dioxo-, g-lactone, (3b)- (9CI)
Properties
Computed structural properties
- XLogP
- -3.5
- Topological polar surface area
- 501 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 32
- Rotatable bonds
- 21
- Heavy atoms
- 89
- Formal charge
- 0
- Complexity
- 2,990
Physicochemical properties
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- pka
- -3 · -3+-.0.18(Predicted)
Chemistry & industry
Applications
DescriptionCucumechinoside D is a natural bioactive chemical.
UsesCucumechinoside D is a potent bioactive compound, which is found in the sea cucumber Cucumaria echinata[1].
Suppliers1 total
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Related reactions
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Compound notes
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