3-Bromo-2-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-Ethyl-5-[(2R,5R,6S)-5-Ethyl-5-Hydroxy-6-Methyloxan-2-Yl]-3-Methyloxolan-2-Yl]-4-Hydroxy-3,5-Dimethyl-6-Oxononyl]-6-Hydroxy-5-Methylbenzoic Acid
[CAS# 38784-08-6]

Identification

• Name: 3-Bromo-2-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-Ethyl-5-[(2R,5R,6S)-5-Ethyl-5-Hydroxy-6-Methyloxan-2-Yl]-3-Methyloxolan-2-Yl]-4-Hydroxy-3,5-Dimethyl-6-Oxononyl]-6-Hydroxy-5-Methylbenzoic Acid
• Synonyms: 3-Bromo-2-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-Ethyl-5-[(2R,5R,6S)-5-Ethyl-5-Hydroxy-6-Methyl-Tetrahydropyran-2-Yl]-3-Methyl-Tetrahydrofuran-2-Yl]-4-Hydroxy-3,5-Dimethyl-6-Oxo-Nonyl]-6-Hydroxy-5-Methyl-Benzoic Acid; 3-Bromo-2-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-Ethyl-5-[(2R,5R,6S)-5-Ethyl-5-Hydroxy-6-Methyl-2-Tetrahydropyranyl]-3-Methyl-2-Tetrahydrofuranyl]-4-Hydroxy-3,5-Dimethyl-6-Oxononyl]-6-Hydroxy-5-Methylbenzoic Acid; 3-Bromo-2-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-Ethyl-5-[(2R,5R,6S)-5-Ethyl-5-Hydroxy-6-Methyl-Tetrahydropyran-2-Yl]-3-Methyl-Tetrahydrofuran-2-Yl]-4-Hydroxy-6-Keto-3,5-Dimethyl-Nonyl]-6-Hydroxy-5-Methyl-Benzoic Acid
• Molecular Formula: C₃₄H₅₃BrO₈
• Molecular Weight: 669.69
• CAS Registry Number: 38784-08-6
• SMILES: [C@]1(O[C@@H]([C@H](C1)C)[C@H](C(=O)[C@H]([C@@H](O)[C@@H](CCC2=C(Br)C=C(C(=C2C(=O)O)O)C)C)C)CC)([C@@H]3O[C@H]([C@](O)(CC3)CC)C)CC
• InChI: 1S/C34H53BrO8/c1-9-23(31-20(6)17-34(11-3,43-31)26-14-15-33(41,10-2)22(8)42-26)30(38)21(7)28(36)18(4)12-13-24-25(35)16-19(5)29(37)27(24)32(39)40/h16,18,20-23,26,28,31,36-37,41H,9-15,17H2,1-8H3,(H,39,40)/t18-,20+,21+,22+,23+,26-,28+,31+,33-,34+/m1/s1
• InChIKey: RSSZDVNBQCABNN-DQBJLQAUSA-N

Properties

• Density: 1.231g/cm³ (Cal.)
• Boiling point: 760.055°C at 760 mmHg (Cal.)
• Flash point: 413.466°C (Cal.)