4-{5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl}-2,5-dihydrofuran-2-one

• ChemBase ID: 153439
• Molecular Formular: C30H46O8
• Molecular Mass: 534.68144
• Monoisotopic Mass: 534.31926843
• SMILES: CC1C(C(C(C(O1)OC1CCC2(C(C1)CCC1C2CCC2(C1(CCC2C1=CC(=O)OC1)O)C)C)O)OC)O
• Canonical SMILES: COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C
• InChI: InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3
• InChIKey: VPUNMTHWNSJUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}-2,5-dihydrofuran-2-one
• IUPAC Traditional name: neriifolin
• Synonyms: 14-Hydroxy-5β-card-20(22)-enolide 3-(6-deoxy-3-O-methyl-α-L-glucopyranoside); 3-([6-Deoxy-3-O-methyl-α-L-glucopyranosyl]oxy)-14-hydroxy-5β-card-20(22)-enolide]; Neriifolin

Database IDs

• CAS Number: 466-07-9
• EC Number: 207-372-5
• MDL Number: MFCD00056524
• PubChem SID: 162247578
• PubChem CID: 4457

CALCULATED PROPERTIES

• Acid pKa: 7.182633
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.9776373
• LogD (pH = 7.4): 2.5642004
• Log P: 2.9865553
• Molar Refractivity: 139.2614 cm^3
• Polarizability: 56.12992 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: FH4906100
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C30H46O8