1169630-40-3

C₃₉H₆₆N₄O₁₅CAS 1169630-40-3830.97 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Ether Lactam

Properties

Molecular formula: C₃₉H₆₆N₄O₁₅
Molar mass: 830.97 g/mol
Exact mass: 830.4525 Da
logP: 2.57Crippen estimate
Polar surface area: 262.5 Å²
H-bond donors / acceptors: 5 / 13
Rotatable bonds: 39
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1169630-40-3

SMILES

C1CC(=O)N(C1=O)OC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O

InChIKey

DVGUZQKRMQLDDD-HKBQPEDESA-N

InChI

InChI=1S/C39H66N4O15/c44-32(18-17-31(39(52)53)42-33(45)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-37(49)50)40-21-23-54-25-27-56-29-34(46)41-22-24-55-26-28-57-30-38(51)58-43-35(47)19-20-36(43)48/h31H,1-30H2,(H,40,44)(H,41,46)(H,42,45)(H,49,50)(H,52,53)/t31-/m0/s1

Weigh it out

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Names and synonyms

1 names

(22S)-22-Carboxy-1-((2,5-dioxo-1-pyrrolidinyl)oxy)-1,10,19,24-tetraoxo-3,6,12,15-tetraoxa-9,18,23-triazahentetracontan-41-oic acid

Work with 1169630-40-3

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

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

Elsewhere

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