4-Deacetyltaxol
[CAS# 160511-46-6]

Identification

• Name: 4-Deacetyltaxol
• Synonyms: 4-Deacetyl-Taxol; 4-Deacetyltaxol
• Molecular Formula: C₄₅H₄₉NO₁₃
• Molecular Weight: 811.88
• CAS Registry Number: 160511-46-6
• SMILES: [C@@H]36[C@](C(=O)[C@H](OC(=O)C)C5=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)C1=CC=CC=C1)C2=CC=CC=C2)C[C@@](O)([C@H]3OC(=O)C4=CC=CC=C4)C5(C)C)C)([C@@H](O)C[C@H]7OC[C@@]67O)C
• InChI: 1S/C45H49NO13/c1-24-29(58-41(53)34(49)33(26-15-9-6-10-16-26)46-39(51)27-17-11-7-12-18-27)22-45(55)38(59-40(52)28-19-13-8-14-20-28)36-43(5,30(48)21-31-44(36,54)23-56-31)37(50)35(57-25(2)47)32(24)42(45,3)4/h6-20,29-31,33-36,38,48-49,54-55H,21-23H2,1-5H3,(H,46,51)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
• InChIKey: FCMGXYOFDLQWFD-MHHARFCSSA-N

Properties

• Density: 1.416g/cm³ (Cal.)
• Boiling point: 959.499°C at 760 mmHg (Cal.)
• Flash point: 534.086°C (Cal.)