(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecane-2-carbaldehyde

• ChemBase ID: 102762
• Molecular Formular: C30H44O9
• Molecular Mass: 548.66496
• Monoisotopic Mass: 548.29853299
• SMILES: O=C1OCC(=C1)[C@H]1CC[C@@]2(O)[C@]1(C)CC[C@H]1[C@H]2CC[C@]2(O)C[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@@H](OC)C3)C)CC[C@]12C=O
• Canonical SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C
• InChI: InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
• InChIKey: XQCGNURMLWFQJR-ZNDDOCHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecane-2-carbaldehyde; (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC Traditional name: cymarin
• Synonyms: STROPHANTHIN K; K-Strophanthin-α; Cymarin; K-strophanthidin-D-cymaroside; K-Strophanthin-α; CYMARIN

Database IDs

• CAS Number: 508-77-0
• EC Number: 208-087-9
• MDL Number: MFCD00003669
• Beilstein Number: 101370
• PubChem SID: 162090204; 24858082
• PubChem CID: 441853

CALCULATED PROPERTIES

• Acid pKa: 7.182636
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.6792576
• LogD (pH = 7.4): 1.2658257
• Log P: 1.688176
• Molar Refractivity: 140.027 cm^3
• Polarizability: 56.244003 Å^3
• Polar Surface Area: 131.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 182-190°C

Safety Information

• Storage Condition: 0°C, Desiccate; Room Temperature (15-30°C)
• RTECS: GZ5600000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; 3462
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Australian Hazchem: 2X
• Risk Statements: 23/25-33; R:25
• Safety Statements: 45; S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373
• GHS Precautionary statements: P261-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3462 6.1/PG 2

Product Information

• Purity: ≥96% (HPLC)
• Empirical Formula (Hill Notation): C30H44O9
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02102968

White to yellowish powder
A mixture of cymarin glucosides.