Khasianine

C₃₉H₆₃NO₁₁CAS 32449-98-2721.93 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether Secondary amine

Properties

Molecular formula: C₃₉H₆₃NO₁₁
Molar mass: 721.93 g/mol
Exact mass: 721.4401 Da
logP: 1.96Crippen estimate
Polar surface area: 179.6 Å²
H-bond donors / acceptors: 7 / 12
Rotatable bonds: 5
Stereocentres: R, R, S, R, S, S, S, S, S, R, S, R, R, R, S, R, S, R, R, R, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

32449-98-2

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)NC1

InChIKey

KRQDMAXNTWLTDZ-HCTICQNOSA-N

InChI

InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 5.44 (t, J = 6.8 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.69 (m, J = 7.0 Hz, 1H), 4.41 (t, J = 7.0 Hz, 1H), 4.32 (q, J = 7.0 Hz, 1H), 3.99 (t, J = 7.0 Hz, 1H), 3.99 (quint, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.76 (q, J = 7.0 Hz, 1H), 3.66 (quint, J = 7.0 Hz, 1H), 2.79 (d, J = 7.0 Hz, 2H), 2.32 (d, J = 7.0 Hz, 2H), 2.09 (quint, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.99 (t, J = 6.9 Hz, 2H), 1.86 (q, J = 7.0 Hz, 2H), 1.85 (t, J = 7.0 Hz, 2H), 1.85 (t, J = 7.0 Hz, 1H), 1.84 (t, J = 7.0 Hz, 2H), 1.61 (t, J = 7.0 Hz, 2H), 1.53 (m, J = 7.0 Hz, 1H), 1.53 (m, J = 7.0 Hz, 1H), 1.52 (m, J = 7.0 Hz, 1H), 1.52 (m, J = 7.0 Hz, 2H), 1.51 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.20 (br s, 1H), 1.19 (d, J = 7.0 Hz, 3H), 0.96 (s, 3H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (s, 3H), 0.86 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 148.4, 123.7, 123.7, 118.1, 114.9, 88.6, 83.0, 82.7, 81.1, 78.6, 78.1, 77.7, 77.6, 74.6, 73.9, 67.6, 62.8, 60.7, 59.8, 58.3, 55.8, 52.5, 48.7, 48.6, 38.9, 37.2, 34.9, 33.8, 33.2, 30.2, 29.7, 29.3, 28.3, 27.9, 22.8, 20.6, 17.5, 14.9, 7.8.

[M + H]+

[M + H]+ Calcd for C39H64NO11 722.4474

[M + Na]+

[M + Na]+ Calcd for C39H63NNaO11 744.4293

[M − H]−

[M − H]− Calcd for C39H62NO11 720.4328

Elemental analysis

Anal. Calcd for C39H63NO11: C, 64.89; H, 8.80; N, 1.94.