5-(11-hydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl)-2H-pyran-2-one

• ChemBase ID: 130716
• Molecular Formular: C30H42O8
• Molecular Mass: 530.64968
• Monoisotopic Mass: 530.2879683
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC1CCC2(C3CCC4(C(CCC4(C3CCC2=C1)O)c1ccc(=O)oc1)C)C)O)O)O
• Canonical SMILES: O[C@H]1[C@H](OC2CCC3(C(=C2)CCC2C3CCC3(C2(O)CCC3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C
• InChI: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19?,20?,21?,22?,24-,25+,26+,27-,28?,29?,30?/m0/s1
• InChIKey: MYEJFUXQJGHEQK-RLQJMXQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(11-hydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl)-2H-pyran-2-one
• IUPAC Traditional name: 5-(11-hydroxy-2,15-dimethyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl)pyran-2-one
• Synonyms: Proscillaridin A; 海葱次苷; 海葱苷 3β-鼠李糖甙; 原海葱甙 A

Database IDs

• CAS Number: 466-06-8
• EC Number: 207-370-4
• MDL Number: MFCD00214065
• PubChem SID: 162224994; 24897873
• PubChem CID: 16219784

CALCULATED PROPERTIES

• Acid pKa: 12.223898
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.3031614
• LogD (pH = 7.4): 2.3031573
• Log P: 2.3031638
• Molar Refractivity: 140.0543 cm^3
• Polarizability: 55.566895 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: UK6650000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 28-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80%
• Grade: analytical standard