4-Hydroxymethyl-4-demethylterritrem B
[CAS# 139122-92-2]

Identification

• Name: 4-Hydroxymethyl-4-demethylterritrem B
• Synonyms: 4Beta-Hydroxymethyl-4Beta-Demethylterritrem B; (4R-(4Alpha,4Abeta,6Aalpha,12Abeta,12Balpha))-4A,5,6A,12,12A,12B-Hexahydro-4A,12A-Dihydroxy-4-(Hydroxymethyl)-4,6A,12B-Trimethyl-9-(3,4,5-Trimethoxyphenyl)-4H,11H-Naphtho(2,1-B)Pyrano(3,4-E)Pyran-1,11(6H)-Dione; 4-Hmdm-Territrem B
• Molecular Formula: C₂₉H₃₄O₁₀
• Molecular Weight: 542.58
• CAS Registry Number: 139122-92-2
• SMILES: [C@@]14([C@@](CC2=C(O1)C=C(OC2=O)C3=CC(=C(C(=C3)OC)OC)OC)([C@]5([C@](CC4)([C@@](C=CC5=O)(C)CO)O)C)O)C
• InChI: 1S/C29H34O10/c1-25(15-30)8-7-22(31)27(3)28(25,33)10-9-26(2)29(27,34)14-17-19(39-26)13-18(38-24(17)32)16-11-20(35-4)23(37-6)21(12-16)36-5/h7-8,11-13,30,33-34H,9-10,14-15H2,1-6H3/t25-,26+,27-,28+,29+/m1/s1
• InChIKey: PXIKKOJKOBCLTQ-ZCCUTQAASA-N

Properties

• Density: 1.408g/cm³ (Cal.)
• Boiling point: 737.327°C at 760 mmHg (Cal.)
• Flash point: 241.772°C (Cal.)