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

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 11.50 (br s, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 4.87 (td, J = 7.0, 5.0 Hz, 1H), 4.29 (s, 2H), 4.21 (s, 2H), 3.78 (m, J = 7.0 Hz, 2H), 3.78 (m, J = 7.0 Hz, 2H), 3.78 (m, J = 7.0 Hz, 2H), 3.78 (m, J = 7.0 Hz, 2H), 3.73 (t, J = 7.0 Hz, 2H), 3.73 (t, J = 7.0 Hz, 2H), 3.61 (td, J = 7.0, 5.0 Hz, 2H), 3.61 (td, J = 7.0, 5.0 Hz, 2H), 2.73 (s, 4H), 2.38 (t, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 2.10 (q, J = 7.0 Hz, 2H), 1.57 (quint, J = 7.0 Hz, 2H), 1.52 (quint, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 178.0, 177.1, 174.4, 174.4, 171.4, 171.1, 74.0, 74.0, 73.1, 73.1, 72.8, 72.3, 70.3, 70.3, 54.7, 43.0, 43.0, 36.0, 34.1, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.3, 30.0, 29.7, 29.6, 29.3, 29.3, 25.7, 25.3, 25.1.

[M + H]+

[M + H]+ Calcd for C39H67N4O15 831.4597

[M + Na]+

[M + Na]+ Calcd for C39H66N4NaO15 853.4417

[M − H]−

[M − H]− Calcd for C39H65N4O15 829.4452

Elemental analysis

Anal. Calcd for C39H66N4O15: C, 56.37; H, 8.01; N, 6.74.