Valinomycin

C₅₄H₉₀N₆O₁₈CAS 2001-95-81111.34 g/mol

Open in Covalent MOL file

Amide Ester Lactam Lactone

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 Å²
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

H300 Fatal if swallowed100% of notifiers
H310 Fatal in contact with skin100% of notifiers

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.90 (br d, J = 5.0 Hz, 3H), 5.90 (br d, J = 5.0 Hz, 3H), 5.67 (q, J = 7.0 Hz, 3H), 5.67 (d, J = 7.0 Hz, 3H), 4.85 (dd, J = 7.0, 5.0 Hz, 3H), 4.85 (dd, J = 7.0, 5.0 Hz, 3H), 2.20 (m, J = 7.0 Hz, 3H), 2.08 (m, J = 7.0 Hz, 3H), 2.08 (m, J = 7.0 Hz, 3H), 1.51 (d, J = 7.0 Hz, 9H), 0.86 (d, J = 7.0 Hz, 18H), 0.86 (d, J = 7.0 Hz, 18H), 0.86 (d, J = 7.0 Hz, 18H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.4, 172.4, 171.1, 171.1, 89.1, 79.8, 63.6, 63.6, 28.8, 28.8, 24.9, 16.6, 16.6, 15.3, 15.1.

[M + H]+

[M + H]+ Calcd for C54H91N6O18 1111.6384

[M + Na]+

[M + Na]+ Calcd for C54H90N6NaO18 1133.6204

[M − H]−

[M − H]− Calcd for C54H89N6O18 1109.6239

Elemental analysis

Anal. Calcd for C54H90N6O18: C, 58.36; H, 8.16; N, 7.56.

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

Valine N-carboxyanhydride24601-74-942 % similar D-Lactide13076-17-039 % similar L-Lactide homopolymer33135-50-139 % similar L-Lactide4511-42-639 % similar DL-Lactide95-96-539 % similar 5-Isopropylhydantoin16935-34-536 % similar Boc-val-ome58561-04-934 % similar (R)-3-Isopropyl-2,5-piperazinedione143673-66-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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