1-[(4R,5R)-N2-(10,12-Dimethyl-1-oxotetradecyl)-4-hydroxy-5-(phenylthio)-L-ornithine]-pneumocandin B0

CAS: 198706-35-3

Ref. TR-D465750

Product Information

• Name: 1-[(4R,5R)-N2-(10,12-Dimethyl-1-oxotetradecyl)-4-hydroxy-5-(phenylthio)-L-ornithine]-pneumocandin B0
• Brand: TRC
• Description: Applications 1-[(4R,5R)-N2-(10,12-Dimethyl-1-oxotetradecyl)-4-hydroxy-5-(phenylthio)-L-ornithine]-pneumocandin B0 is an intermediate in the synthesis of Caspofungin Acetate, an echinocandin that inhibits the synthesis of β (1,3)-D-glucan, an integral component of the fungal cell wall.References Leonard, W. R., et al.: J. Org. Chem., 72, 2335 (2007)

Chemical properties

• Molecular weight: 1157.38
• Formula: C₅₆H₈₄N₈O₁₆S
• Color/Form: Off-White
• InChI: InChI=1S/C56H84N8O16S/c1-5-30(2)25-31(3)15-11-8-6-7-9-14-18-43(72)58-37-27-41(70)54(81-36-16-12-10-13-17-36)62-53(78)47-39(68)23-24-63(47)56(80)45(40(69)28-42(57)71)60-52(77)46(49(74)48(73)33-19-21-34(66)22-20-33)61-51(76)38-26-35(67)29-64(38)55(79)44(32(4)65)59-50(37)75/h10,12-13,16-17,19-22,30-32,35,37-41,44-49,54,65-70,73-74H,5-9,11,14-15,18,23-29H2,1-4H3,(H2,57,71)(H,58,72)(H,59,75)(H,60,77)(H,61,76)(H,62,78)/t30?,31?,32-,35-,37+,38+,39+,40-,41-,44+,45+,46+,47+,48+,49+,54-/m1/s1
• InChI key: InChIKey=SXBBAHGGUQHBIH-LUBNTDDFSA-N
• SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](Sc2ccccc2)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O