[(8S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate

Base Information

Chemical Name:[(8S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CAS No.:1169-54-6
Molecular Formula:C22H26O4
Molecular Weight:354.43944
Hs Code.:
DSSTox Substance ID:DTXSID701187399
Nikkaji Number:J116.894K
Mol file:1169-54-6.mol

Synonyms:1169-54-6;[(8S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate;Estra-1,3,5(10),9(11)-tetraene-3,17beta-diol, diacetate;Estra-1,3,5(10),9(11)-tetraene-3,17.beta.-diol, diacetate;Estra-1,3,5(10),9(11)-tetraene-3,17-diol, diacetate, (17.beta.)-;DTXSID701187399;17-(Acetyloxy)estra-1,3,5(10),9(11)-tetraen-3-yl acetate #;Estra-1,3,5(10),9(11)-tetraene-3,17-diol, diacetate, (17beta)-;InChI=1/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,10,12,19-21H,4,6,8-9,11H2,1-3H3/t19-,20+,21+,22+/m1/s

Suppliers and Price of [(8S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
?9(11)-EstradiolDiacetate
10mg
$ 165.00

Total 6 raw suppliers

Chemical Property of [(8S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate

Chemical Property:

PSA：52.60000
LogP:4.30940
XLogP3:4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:354.18310931
Heavy Atom Count:26
Complexity:624

Purity/Quality:

98%,99%, ^*data from raw suppliers

?9(11)-EstradiolDiacetate ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(=O)OC1CCC2C1(CC=C3C2CCC4=C3C=CC(=C4)OC(=O)C)C
Isomeric SMILES:CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C)C
Uses 9(11)-Estradiol Diacetate is an metabolite of Estradiol (E888000).

Technology Process of [(8S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate

There total 5 articles about [(8S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

: 139022-39-2
9α-hydroxy-estra-1,3,5(10)-triene-3,17β-diyl diacetate

: 1169-54-6
estra-1,3,5(10),9(11)-tetraene-3,17β-diyl diacetate

Guidance literature:: With oxalic acid; In benzene; for 0.5h; Heating;
DOI:10.1016/S0040-4020(98)83048-2

Reference yield:

: 1474-52-8,3434-88-6,21610-94-6,99946-40-4
estradiol-3,17-diacetate

: 1169-54-6
estra-1,3,5(10),9(11)-tetraene-3,17β-diyl diacetate

Guidance literature:: Multi-step reaction with 2 steps

1: 80 percent / oxone, aq. NaHCO₃, TBAHS / CH₂Cl₂ / 3.5 h / 15 - 20 °C

2: 95 percent / aq. H₂SO₄ / CH₂Cl₂ / -30 °C

With Oxone; sulfuric acid; tetra(n-butyl)ammonium hydrogensulfate; sodium hydrogencarbonate; In dichloromethane;
DOI:10.1016/S0039-128X(99)00020-3