chempirical

Caspofungin acetate

C56H96N10O19CAS 179463-17-31213.44 g/mol

Open in Covalent MOL file
OHNNHONONHONHONONHOHOHOHOHOOHH2NOHOHNHNH2OHOOHOOH
AlcoholAmideCarboxylic acidLactamPhenolPrimary amineSecondary amine

Properties

Molecular formula
C56H96N10O19
Molar mass
1213.44 g/mol
Exact mass
1212.6853 Da
logP
-3.13Crippen estimate
Polar surface area
486.6 Ų
H-bond donors / acceptors
18 / 20
Rotatable bonds
23
Stereocentres
S, R, S, S, S, S, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
179463-17-3
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O
InChIKey
OGUJBRYAAJYXQP-LLXMLGLCSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Caspofungin acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Caspofungin162808-62-095 % similar Caspofungin impurity A1202167-57-485 % similar Pneumocandin B0135575-42-773 % similar Anidulafungin166663-25-845 % similar Rezafungin1396640-59-742 % similar Micafungin fr-179642 impurity (acid)168110-44-936 % similar Colistin1066-17-736 % similar Micafungin sodium208538-73-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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