chempirical

Valinomycin

C54H90N6O18CAS 2001-95-81111.34 g/mol

Open in Covalent MOL file
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AmideEsterLactamLactone

Properties

Molecular formula
C54H90N6O18
Molar mass
1111.34 g/mol
Exact mass
1110.6312 Da
Melting point
190 °C
Water solubility
insoluble
logP
2.34Crippen estimate
Polar surface area
332.4 Ų
H-bond donors / acceptors
6 / 18
Rotatable bonds
9
Stereocentres
S, S, R, R, S, S, R, R, S, S, R, Rin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P262, P264, P270, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, P501

Identifiers

CAS number
2001-95-8
SMILES
C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C
InChIKey
FCFNRCROJUBPLU-DNDCDFAISA-N
InChI
InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1

Weigh it out

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

Work with Valinomycin

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

D-Lactide13076-17-039 % similar L-Lactide homopolymer33135-50-139 % similar Lactide4511-42-639 % similar Lactide95-96-539 % similar Boc-val-ome58561-04-934 % similar (R)-3-Isopropyl-2,5-piperazinedione143673-66-933 % similar (S)-3-Isopropyl-2,5-piperazinedione16944-60-833 % similar N-Me-val-ome hcl3339-44-432 % similar

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

Elsewhere

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