chempirical

Caspofungin impurity A

C51H86N10O15CAS 1202167-57-41079.30 g/mol

Open in Covalent MOL file
OHNNHONONHONHONONHOHOOHOHHOOHNH2OHHOHNNH2HO
AlcoholAmideLactamPhenolPrimary amineSecondary amine

Properties

Molecular formula
C51H86N10O15
Molar mass
1079.30 g/mol
Exact mass
1078.6274 Da
logP
-3.70Crippen estimate
Polar surface area
412.0 Ų
H-bond donors / acceptors
16 / 18
Rotatable bonds
23
Stereocentres
S, R, S, S, S, S, S, S, R, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1202167-57-4
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)CO)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O
InChIKey
GINOBWNPZWJLMW-KYODTCIHSA-N
InChI
InChI=1S/C51H86N10O15/c1-4-28(2)23-29(3)11-9-7-5-6-8-10-12-39(68)55-33-25-38(67)45(54-21-20-53)59-49(74)42-37(66)18-22-60(42)51(76)40(36(65)17-19-52)57-48(73)41(44(70)43(69)30-13-15-31(63)16-14-30)58-47(72)35-24-32(64)26-61(35)50(75)34(27-62)56-46(33)71/h13-16,28-29,32-38,40-45,54,62-67,69-70H,4-12,17-27,52-53H2,1-3H3,(H,55,68)(H,56,71)(H,57,73)(H,58,72)(H,59,74)/t28?,29?,32-,33+,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+/m1/s1

Weigh it out

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

Work with Caspofungin impurity A

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

Caspofungin162808-62-090 % similar Caspofungin acetate179463-17-385 % similar Pneumocandin B0135575-42-769 % similar Anidulafungin166663-25-842 % similar Rezafungin1396640-59-739 % similar Subtilisin9014-01-135 % similar Colistimethate8068-28-835 % similar Colistin1066-17-734 % similar

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

Elsewhere

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