CAS Number
Molecular Formula
C52H88N10O15.2C2H4O2
Product format
Neat
Molecular Weight
1213.42
Storage
-20°C
Shipping
Room Temperature
API Family
Synonyms
Pneumocandin B0, 1-[(4R, 5S)-5-[(2-aminoethyl)amino]-N2-[(10R, 12S)-10, 12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-, acetate (1:2), Pneumocandin B0, 1-[(4R, 5S)-5-[(2-aminoethyl)amino]-N2-[(10R, 12S)-10, 12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-(threo-3-hydroxy-L-ornithine)-, diacetate (salt), Pneumocandin B0, 1-[(4R, 5S)-5-[(2-aminoethyl)amino]-N2-[(10R, 12S)-10, 12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-, diacetate (salt) (9CI), Cancidas, Caspofungin acetate, Caspofungin diacetate, L 743872, L 743873 and MK 0991
Smiles
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@H](O)CCN.CC(=O)O.CC(=O)O
Iupac Name
acetic acid;(10R, 12S)-N-[(3S, 6S, 9S, 11R, 15S, 18S, 20R, 21S, 24S, 25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S, 2S)-1, 2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11, 20, 25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2, 5, 8, 14, 17, 23-hexaoxo-1, 4, 7, 13, 16, 22-hexazatricyclo[22.3.0.09, 13]heptacosan-18-yl]-10 and 12-dimethyltetradecanamide
InChI
InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
