7alpha-Methyl-3,3-dimethoxy-5(10)-estrene-17-one

C₂₁H₃₂O₃CAS 88247-84-1332.48 g/mol

Open in Covalent MOL file

Acetal Alkene Ether Ketone

Properties

Molecular formula: C₂₁H₃₂O₃
Molar mass: 332.48 g/mol
Exact mass: 332.2351 Da
logP: 4.51Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2
Stereocentres: R, S, R, S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H400 Very toxic to aquatic life50% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

88247-84-1

SMILES

C[C@@H]1CC2=C(CCC(C2)(OC)OC)[C@@H]3[C@@H]1[C@@H]4CCC(=O)[C@]4(CC3)C

InChIKey

RKALVZFWSBYRNC-HIHRSEIJSA-N

InChI

InChI=1S/C21H32O3/c1-13-11-14-12-21(23-3,24-4)10-8-15(14)16-7-9-20(2)17(19(13)16)5-6-18(20)22/h13,16-17,19H,5-12H2,1-4H3/t13-,16-,17+,19-,20+/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.30 (s, 6H), 2.65 (s, 2H), 2.27 (t, J = 7.0 Hz, 2H), 2.16 (t, J = 7.0 Hz, 2H), 2.00 (m, J = 7.0 Hz, 1H), 2.00 (m, J = 7.0 Hz, 2H), 1.99 (d, J = 7.0 Hz, 2H), 1.99 (t, J = 7.0 Hz, 2H), 1.99 (q, J = 7.0 Hz, 1H), 1.63 (m, J = 7.0 Hz, 2H), 1.61 (m, J = 7.0 Hz, 1H), 1.61 (m, J = 7.0 Hz, 1H), 1.53 (m, J = 7.0 Hz, 2H), 1.06 (s, 3H), 0.86 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 223.6, 136.7, 129.0, 106.1, 64.3, 60.3, 58.9, 51.4, 50.3, 41.3, 38.3, 35.3, 34.7, 32.9, 31.9, 28.9, 27.3, 26.3, 18.7, 16.4.

[M + H]+

[M + H]+ Calcd for C21H33O3 333.2424

[M + Na]+

[M + Na]+ Calcd for C21H32NaO3 355.2244

[M − H]−

[M − H]− Calcd for C21H31O3 331.2279

Elemental analysis

Anal. Calcd for C21H32O3: C, 75.86; H, 9.70.