(1S,3R,5Z,7E)-1,3,23,25-Tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-one
[CAS# 87147-48-6]

Identification

• Name: (1S,3R,5Z,7E)-1,3,23,25-Tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-one
• Synonyms: (1S)-1,23,25-trihydroxy-24-oxocalciol; (1S,3R,5Z,7E)-1,3,23,25-tetrahydroxy-9,10-secocholesta-5,7,10-trien-24-one; 1,23,25-Tov
• Molecular Formula: C₂₇H₄₂O₅
• Molecular Weight: 446.62
• CAS Registry Number: 87147-48-6
• SMILES: O=C(C(O)(C)C)C(O)C[C@@H](C)[C@H]3CC[C@H]2C(=C\C=C1/C(=C)[C@@H](O)C[C@H](O)C1)\CCC[C@@]23C
• InChI: 1S/C27H42O5/c1-16(13-24(30)25(31)26(3,4)32)21-10-11-22-18(7-6-12-27(21,22)5)8-9-19-14-20(28)15-23(29)17(19)2/h8-9,16,20-24,28-30,32H,2,6-7,10-15H2,1,3-5H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24?,27-/m1/s1
• InChIKey: ARRIBDAUGOLZSJ-QEEPAQDXSA-N

Properties

• Density: 1.155g/cm³ (Cal.)
• Boiling point: 621.305°C at 760 mmHg (Cal.)
• Flash point: 343.567°C (Cal.)