Basic information
- CAS
141544-47-0- Standard SMILES
CC1OC(OC2C(CO)OC(OC3C(O)C(C)OC(OC4CCC5(C)C(CCC6(C)C5C=CC5(O)C7CC(C)(C)CCC7(CO)CCC56C)C4(C)CO)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O- InChIKey
UIZSXQJIIRBFOA-UHFFFAOYSA-N- Molecular formula
- C54H90O22
- Average molar mass
- 1,091.3 g/mol
- Monoisotopic mass
- 1,090.59237449
Overview
oleane from Verbascum songaricum; structure given in first source
Names & identifiers
- Preferred name
- Songarosaponin B
- IUPAC
- 2-[6-[2-[[6a-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- English name
- songarosaponin B
- Molecular formula
- C54H90O22
- Molecular weight
- 1091.28
Names & synonyms
Songarosaponin B141544-47-0RefChem:1843233-O-((alpha-L-Rhamnopyranosyl(1-4)-beta-D-glucopyranosyl(1-3))-(beta-D-glucopyranosyl(1-2))-beta-D-fucopyranosyl)-olea-11-ene-3,13,23,28-tetrolbeta-D-Galactopyranoside, (3beta,4alpha,13xi)-12,23,28-trihydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-glucopyranosyl-(1-2))-6-deoxy-2-[6-[2-[[6a-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol3-O-((alpha -L-rhamnopyranosyl(1-4)-beta-D-glucopyranosyl(1-3))-(beta-D-glucopyranosyl(1-2))-beta-D-fucopyranosyl)-olea-11-ene-3,13,23,28-tetrol(4R)-3β-[2-O-(β-D-Glucopyranosyl)-3-O-[4-O-(α-L-rhamnopyranosyl)-β-D-glucopyranosyl]-β-D-fucopyranosyloxy]olean-11-ene-13,23,28-triol
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 357 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 12
- Heavy atoms
- 76
- Formal charge
- 0
- Complexity
- 2,050
Physicochemical properties
- Density
- 1.451 · 1.451±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.765 · 12.765±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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