(1R,2R,5S,8R,10S,11R,14S,15R)-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-8-yl acetate

• ChemBase ID: 129417
• Molecular Formular: C32H44O12
• Molecular Mass: 620.68456
• Monoisotopic Mass: 620.28327685
• SMILES: CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3c2coc(=O)cc2)O)C)[C@@]2(C1=C[C@H](CC2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C2)[C@H](OC(=O)C)C[C@@]2([C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1
• InChIKey: LSMIOFMZNVEEBR-ICLSSMQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,10S,11R,14S,15R)-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-8-yl acetate
• IUPAC Traditional name: red squill
• Synonyms: Scilliroside

Database IDs

• CAS Number: 507-60-8
• PubChem SID: 162223711
• PubChem CID: 441871
• KEGG ID: C08880
• Wikipedia Title: Scilliroside

CALCULATED PROPERTIES

• Acid pKa: 12.151695
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -0.60961825
• LogD (pH = 7.4): -0.6096258
• Log P: -0.6096181
• Molar Refractivity: 153.5955 cm^3
• Polarizability: 61.400562 Å^3
• Polar Surface Area: 192.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Main Hazard: Toxic