Caspofungin acetate

C₅₆H₉₆N₁₀O₁₉CAS 179463-17-31213.44 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic acid Lactam Phenol Primary amine Secondary 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 Å²
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

Hazards

Danger

H318 Causes serious eye damage93% of notifiers
H362 May cause harm to breast-fed children86% of notifiers
H400 Very toxic to aquatic life95.3% of notifiers
H410 Very toxic to aquatic life with long lasting effects83.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P264+P265, P270, P273, P280, P305+P354+P338, P317, P318, P391, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Caspofungin162808-62-0Free base, stereoisomer Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Calcium acetate62-54-4Salt Copper(II) acetate142-71-2Salt Mercury(II) acetate1600-27-7Salt Lead(II) acetate301-04-2Salt Aluminium triacetate139-12-8Salt 4-Aminophenylmercuric acetate6283-24-5Salt Basic lead acetate1335-32-6Salt

Similar compounds

Caspofungin impurity A1202167-57-485 % similar Pneumocandin B0135575-42-773 % similar Anidulafungin166663-25-845 % similar Rezafungin1396640-59-742 % similar Colistimethate8068-28-837 % similar Micafungin fr-179642 impurity (acid)168110-44-936 % similar Colistin1066-17-736 % similar Micafungin235114-32-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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