(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5A,5B,8,8,11A,13B-Hexamethylicosahydro-1H-Cyclopenta[a]Chrysen-3-Yl]-1,2,3,4-Octanetetrol
[CAS# 51024-98-7]

Identification

• Name: (2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5A,5B,8,8,11A,13B-Hexamethylicosahydro-1H-Cyclopenta[a]Chrysen-3-Yl]-1,2,3,4-Octanetetrol
• Synonyms: (2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol (non-preferred name); 1,2,3,4-octanetetrol, 7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-eicosahydro-5a,5b,8,8,11a,13b-hexamethyl-1H-cyclopenta[a]chrysen-3-yl]-, (2S,3R,4R,7R)-; bacteriohopane-32,33,34,35-tetrol
• Molecular Formula: C₃₅H₆₂O₄
• Molecular Weight: 546.86
• CAS Registry Number: 51024-98-7
• SMILES: C[C@H](CC[C@H]([C@H]([C@H](CO)O)O)O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C
• InChI: 1S/C35H62O4/c1-22(9-10-25(37)30(39)26(38)21-36)23-13-18-32(4)24(23)14-19-34(6)28(32)11-12-29-33(5)17-8-16-31(2,3)27(33)15-20-35(29,34)7/h22-30,36-39H,8-21H2,1-7H3/t22-,23-,24+,25-,26+,27+,28-,29-,30-,32+,33+,34-,35-/m1/s1
• InChIKey: JMKBTQYGOKJMBJ-ZQPPIKFSSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 646.8±50.0°C at 760 mmHg (Cal.)
• Flash point: 253.0±24.7°C (Cal.)

References

• (1): Weidong Pan and Stéphane P. Vincent. Synthesis of a deuterated analogue of bacteriohopanetetrol–glucosamine, a probe of complex hopanoid biosynthesis, Org. Biomol. Chem., 2008, 6, 2394.