Dihydroproscar

C₂₃H₃₈N₂O₂CAS 98319-24-5374.57 g/mol

Open in Covalent MOL file

Amide Lactam

Properties

Molecular formula: C₂₃H₃₈N₂O₂
Molar mass: 374.57 g/mol
Exact mass: 374.2933 Da
logP: 4.04Crippen estimate
Polar surface area: 58.2 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1
Stereocentres: S, S, S, S, S, R, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation50% of notifiers
H341 Suspected of causing genetic defects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

98319-24-5

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(CCC(=O)N4)C

InChIKey

ZOIUUCNFVDJSJK-WSBQPABSSA-N

InChI

InChI=1S/C23H38N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h14-18H,6-13H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.90 (br s, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 3.93 (td, J = 7.0, 5.0 Hz, 1H), 2.36 (t, J = 7.0 Hz, 1H), 2.34 (t, J = 7.0 Hz, 2H), 1.80 (t, J = 7.0 Hz, 2H), 1.76 (q, J = 7.0 Hz, 2H), 1.71 (q, J = 7.0 Hz, 2H), 1.51 (m, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 2H), 1.14 (s, 9H), 0.86 (s, 3H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 177.1, 172.9, 65.9, 62.9, 62.6, 61.8, 59.9, 54.3, 50.9, 48.8, 39.7, 34.0, 33.5, 30.9, 29.9, 29.6, 29.5, 28.9, 25.3, 19.0, 17.0.

[M + H]+

[M + H]+ Calcd for C23H39N2O2 375.3006

[M + Na]+

[M + Na]+ Calcd for C23H38N2NaO2 397.2825

[M − H]−

[M − H]− Calcd for C23H37N2O2 373.2861

Elemental analysis

Anal. Calcd for C23H38N2O2: C, 73.75; H, 10.23; N, 7.48.