Daptomycin

C₇₂H₁₀₁N₁₇O₂₆CAS 103060-53-31620.69 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic acid Ester Ketone Lactam Lactone Primary amine

Properties

Molecular formula: C₇₂H₁₀₁N₁₇O₂₆
Molar mass: 1620.69 g/mol
Exact mass: 1619.7104 Da
logP: -5.62Crippen estimate
Polar surface area: 702.0 Å²
H-bond donors / acceptors: 22 / 24
Rotatable bonds: 35
Stereocentres: S, R, S, S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Hazards

Warning

H373 May causes damage to organs through prolonged or repeated exposure85.7% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P319, P501

Identifiers

CAS number

103060-53-3

SMILES

CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C

InChIKey

DOAKLVKFURWEDJ-QCMAZARJSA-N

InChI

InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36-,37-,43+,44+,45-,46+,47+,48+,49+,50-,60+,61+/m1/s1

Weigh it out

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

Work with Daptomycin

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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