Standard Compound Records

Database Entry: cq_09163

2D-Structure

3D-Structure

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Basic Information

Name:Ethynodiol diacetate
Synonyms:Ethynodiol diacetate;(3-beta,17-alpha)-19-Norpregn-4-en-20-yne-3,17-diol diacetate;17-alpha-Ethynyl-19-norandrost-4-ene-3-beta,17-beta-diol diacetate;17-alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate;17-alpha-Ethynyl-4-estrene-3-beta,17-beta-diol diacetate;17-alpha-Ethynylestr-4-ene-3-beta,17-beta-diol acetate;19-Nor-17-alpha-pregn-4-en-20-yne-3-beta,17-diol diacetate;19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol diacetate;19-Norpregn-4-en-20-yne-3,17-diol, diacetate, (3beta,17alpha)-;297-76-7;3-beta, 17-beta-Diacetoxy-17-alpha-ethynyl-4-oestrene;3-beta,17-beta-Diacetoxy-19-nor-17-alpha-pregn-4-en-20-yne;8080 C. B.;CCRIS 305;Cervicundin;Continuin;Demulen;EINECS 206-044-9;ETHYNODIOL DIACETATE;Ethinodiol diacetate;Ethynodiol diacetate [Progestins];Ethynodiol diacetate [USAN];Etynodiol di(acetate);Femulen;Luto-metrodiol;Metrodiol;Metrodiol diacetate;Metrulen;Ovulen;Ovulen 50;SC 11800;acetic acid [(3S,8R,9S,10R,13S,14R,17R)-3-acetoxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester;[(3S,8R,9S,10R,13S,14R,17R)-3-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate;[(3S,8R,9S,10R,13S,14R,17R)-3-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;[(3S,8R,9S,10R,13S,14R,17R)-3-acetoxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular Weight:384.50848
Formula:C24H32O4
CAS:297-76-7
Isomeric SMILES:CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C
Canonical SMILES:CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C
InChI:InChI=1/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.29 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.26 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C12724
PubChem SID:152462
PubChem CID:9270
ChemIDplus:000297767
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4604659,58,53,45232346.9N_AN_AN_A
2C4594560,38,36,52242483.4N_AN_AN_A
3C3584460,57,51,32222248.7N_AN_AN_A
4C4422855,41,461717140.0N_AN_AN_A
5C3574358,56,49,31212137.3N_AN_AN_A
6C3564257,55,50,30202046.9N_AN_AN_A
7C3554142,56,48,29191943.5N_AN_AN_A
8C4382459,375582.1N_AN_AN_A
9C3412742,54,21414121.5N_AN_AN_A
10C2533960,50,26,27121229.4N_AN_AN_A
11O362259,402828N_AN_AN_AN_A
12C2503656,53,20,21101024.3N_AN_AN_A
13C2513758,52,22,23111120.1N_AN_AN_A
14C2493557,46,18,198831.6N_AN_AN_A
15C3372338,11168.6N_AN_AN_A
16C2483455,47,16,179921.3N_AN_AN_A
17C4402636,34,441616170.0N_AN_AN_A
18C2523859,51,24,25131333.8N_AN_AN_A
19C2463242,49,12,136635.5N_AN_AN_A
20C4392535,33,431515170.0N_AN_AN_A
21C3544041,35,47,28181870.2N_AN_AN_A
22O352139,542727N_AN_AN_AN_A
23O3420402626N_AN_AN_AN_A
24O3319392525N_AN_AN_AN_A
25C2473348,54,14,157728.6N_AN_AN_A
26C1453160,9,10,114413.2N_AN_AN_A
27C1443040,6,7,83320.4N_AN_AN_A
28C1432939,3,4,52221.1N_AN_AN_A
29H311757N_AN_A1.41N_AN_AN_A
30H321858N_AN_A1.4N_AN_AN_A
31H301656N_AN_A1.45N_AN_AN_A
32H291555N_AN_A1.94N_AN_AN_A
33H261353N_AN_A1.235N_AN_AN_A
34H271353N_AN_A1.485N_AN_AN_A
35H201050N_AN_A1.275N_AN_AN_A
36H211050N_AN_A1.525N_AN_AN_A
37H221151N_AN_A1.345N_AN_AN_A
38H231151N_AN_A1.595N_AN_AN_A
39H18949N_AN_A1.165N_AN_AN_A
40H19949N_AN_A1.415N_AN_AN_A
41H16848N_AN_A1.485N_AN_AN_A
42H17848N_AN_A1.735N_AN_AN_A
43H241252N_AN_A1.755N_AN_AN_A
44H251252N_AN_A2.005N_AN_AN_A
45H12646N_AN_A1.91N_AN_AN_A
46H13646N_AN_A2.01N_AN_AN_A
47H281454N_AN_A4.43N_AN_AN_A
48H14747N_AN_A1.765N_AN_AN_A
49H15747N_AN_A2.015N_AN_AN_A
50H9545N_AN_A1.16N_AN_AN_A
51H10545N_AN_A1.16N_AN_AN_A
52H11545N_AN_A1.16N_AN_AN_A
53H6444N_AN_A2.01N_AN_AN_A
54H7444N_AN_A2.01N_AN_AN_A
55H8444N_AN_A2.01N_AN_AN_A
56H3343N_AN_A2.01N_AN_AN_A
57H4343N_AN_A2.01N_AN_AN_A
58H5343N_AN_A2.01N_AN_AN_A
59H2241N_AN_A5.37N_AN_AN_A
60H1137N_AN_A2.51N_AN_AN_A

Mass Spectra related

C12N14 Mass data:384.230059516
C13N14 Mass data:408.310575623
C12N15 Mass data:384.230059516
C13N15 Mass data:408.310575623

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug