Mcmmae

C₄₉H₇₈N₆O₁₀CAS 863971-24-8911.19 g/mol

Open in Covalent MOL file

Alcohol Alkene Amide Ether Lactam

Properties

Molecular formula: C₄₉H₇₈N₆O₁₀
Molar mass: 911.19 g/mol
Exact mass: 910.5779 Da
logP: 4.25Crippen estimate
Polar surface area: 195.2 Å²
H-bond donors / acceptors: 3 / 10
Rotatable bonds: 26
Stereocentres: S, S, R, S, R, R, R, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number

863971-24-8

SMILES

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN3C(=O)C=CC3=O

InChIKey

UGJOTJHSQWBROP-AXJCKIDNSA-N

InChI

InChI=1S/C49H78N6O10/c1-13-32(6)44(37(64-11)29-41(59)54-28-20-23-36(54)46(65-12)33(7)47(61)50-34(8)45(60)35-21-16-14-17-22-35)53(10)49(63)42(30(2)3)51-48(62)43(31(4)5)52(9)38(56)24-18-15-19-27-55-39(57)25-26-40(55)58/h14,16-17,21-22,25-26,30-34,36-37,42-46,60H,13,15,18-20,23-24,27-29H2,1-12H3,(H,50,61)(H,51,62)/t32-,33+,34+,36-,37+,42-,43-,44-,45+,46+/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.29 (m, J = 7.7, 1.6 Hz, 2H), 7.29 (m, J = 7.7 Hz, 2H), 7.29 (m, J = 7.7, 1.6 Hz, 1H), 7.08 (s, 2H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.37 (d, J = 7.0 Hz, 1H), 4.76 (m, J = 7.0, 5.0 Hz, 1H), 4.73 (dd, J = 7.0, 5.0 Hz, 1H), 4.73 (d, J = 7.0 Hz, 1H), 4.38 (t, J = 7.0 Hz, 1H), 4.13 (q, J = 7.0 Hz, 1H), 4.13 (t, J = 7.0 Hz, 1H), 3.74 (q, J = 7.0 Hz, 1H), 3.41 (t, J = 7.0 Hz, 2H), 3.30 (s, 3H), 3.30 (s, 3H), 3.28 (t, J = 7.0 Hz, 2H), 2.85 (s, 3H), 2.85 (s, 3H), 2.73 (quint, J = 7.0 Hz, 1H), 2.55 (d, J = 7.0 Hz, 2H), 2.22 (t, J = 7.0 Hz, 2H), 2.08 (m, J = 7.0 Hz, 1H), 2.08 (m, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.91 (m, J = 7.0 Hz, 2H), 1.91 (m, J = 7.0 Hz, 2H), 1.83 (sept, J = 7.0 Hz, 1H), 1.55 (quint, J = 7.0 Hz, 2H), 1.52 (quint, J = 7.0 Hz, 2H), 1.27 (quint, J = 7.0 Hz, 2H), 1.27 (quint, J = 7.0 Hz, 2H), 1.14 (d, J = 7.0 Hz, 3H), 1.11 (d, J = 7.0 Hz, 3H), 0.86 (t, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.1, 173.9, 173.9, 172.1, 171.6, 169.0, 140.8, 134.9, 128.5, 127.5, 126.9, 85.8, 83.6, 77.2, 72.5, 64.7, 64.0, 63.1, 54.1, 51.7, 51.4, 44.0, 42.3, 38.4, 36.6, 36.0, 33.7, 33.5, 31.3, 30.6, 29.4, 28.3, 26.9, 26.4, 25.5, 25.4, 22.3, 17.6, 16.5, 16.2, 15.3, 11.5, 9.6.

[M + H]+

[M + H]+ Calcd for C49H79N6O10 911.5852

[M + Na]+

[M + Na]+ Calcd for C49H78N6NaO10 933.5672

[M − H]−

[M − H]− Calcd for C49H77N6O10 909.5707

Elemental analysis

Anal. Calcd for C49H78N6O10: C, 64.59; H, 8.63; N, 9.22.