Cas no 3604-60-2 (Pregn-5-en-20-yne-3,17-diol,(3b,17a)-)
3604-60-2 structure
Product Name:Pregn-5-en-20-yne-3,17-diol,(3b,17a)-
CAS No:3604-60-2
MF:C21H30O2
MW:314.461706638336
CID:310600
PubChem ID:107424
Update Time:2025-04-19
Pregn-5-en-20-yne-3,17-diol,(3b,17a)- Chemical and Physical Properties
Names and Identifiers
-
- Pregn-5-en-20-yne-3,17-diol,(3b,17a)-
- Ethynylandrostenediol
- 17.α.-Pregn-5-en-20-yne-3.β.,17.β.-diol
- 17A-PREGN-5-EN-20-YNE-3B,17-DIOL
- 17alpha-ethynyl-3beta,17beta-dihydroxy-androst-5-ene
- 17alpha-Ethynylandrost-5-ene-3beta,17beta-diol
- NSC17098
- 17-alpha-Pregn-5-en-20-yne-3-beta,17-beta-diol
- AKOS015955606
- (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol, AldrichCPR
- VGJUOWGYQZYCII-TVWVXWENSA-N
- 3604-60-2
- SCHEMBL511688
- BDBM50423548
- DTXSID00957444
- EINECS 222-759-9
- 5-Androsten-17.alpha.-ethynyl-3.beta.,17.beta.-diol
- (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
- NSC 17098
- CHEMBL410519
-
- Inchi： 1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
- InChI Key： VGJUOWGYQZYCII-TVWVXWENSA-N
- SMILES： O[C@@]1(C#C)CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O
Computed Properties
- Exact Mass: 314.22500
- Monoisotopic Mass: 314.22458
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 23
- Rotatable Bond Count: 1
- Complexity: 598
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 7
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 40.5
Experimental Properties
- Density: 1.14
- Boiling Point: 442.4°Cat760mmHg
- Flash Point: 197.7°C
- Refractive Index: 1.58
- PSA: 40.46000
- LogP: 3.67440
Pregn-5-en-20-yne-3,17-diol,(3b,17a)- Related Literature
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
-
Xinyi Liu,Huan Chen,Jing Lin,Yi Li,Liangqia Guo Chem. Commun., 2019,55, 2972-2975
-
Weixuan Zeng,Ouissam El Bakouri,Henrik Ottosson Chem. Sci., 2021,12, 6159-6171
-
Eunkyung Choi,Minjoo Ryu,Haeri Lee,Ok-Sang Jung Dalton Trans., 2017,46, 4595-4601
-
Danlei Xiang Nanoscale, 2021,13, 5497-5506
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