Cas no 162681-70-1 (5β,10β-Epoxy-3,3-ethylenedioxy-17β-hydroxy-17α-(prop-1-ynyl)estr-9(11)-ene)
162681-70-1 structure
Product Name:5β,10β-Epoxy-3,3-ethylenedioxy-17β-hydroxy-17α-(prop-1-ynyl)estr-9(11)-ene
CAS No:162681-70-1
MF:C23H30O4
MW:370.481907367706
CID:5579674
PubChem ID:101916690
Update Time:2024-02-03
5β,10β-Epoxy-3,3-ethylenedioxy-17β-hydroxy-17α-(prop-1-ynyl)estr-9(11)-ene Chemical and Physical Properties
Names and Identifiers
-
- 5β,10β-Epoxy-3,3-ethylenedioxy-17β-hydroxy-17α-(prop-1-ynyl)estr-9(11)-ene
- Estr-9(11)-en-3-one, 5,10-epoxy-17-hydroxy-17-(1-propyn-1-yl)-, cyclic 1,2-ethanediyl acetal, (5β,17β)-
- 162681-70-1
- 5b,10b-Epoxy-3,3-ethylenedioxy-17b-hydroxy-17a-(prop-1-ynyl)estr-9(11)-ene
-
- Inchi： 1S/C23H30O4/c1-3-7-20(24)9-6-17-16-4-10-21-15-22(25-13-14-26-22)11-12-23(21,27-21)18(16)5-8-19(17,20)2/h5,16-17,24H,4,6,8-15H2,1-2H3/t16-,17-,19-,20-,21-,23-/m0/s1
- InChI Key： NRUIWWWJNIPUBD-RLSQPJRHSA-N
- SMILES： O1[C@@]23CC4(CC[C@@]12C1=CC[C@]2(C)[C@](C#CC)(CC[C@H]2[C@@H]1CC3)O)OCCO4
Computed Properties
- Exact Mass: 370.21440943g/mol
- Monoisotopic Mass: 370.21440943g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 27
- Rotatable Bond Count: 1
- Complexity: 798
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 51.2?2
Experimental Properties
- Density: 1.28±0.1 g/cm3(Predicted)
- Boiling Point: 533.5±50.0 °C(Predicted)
- Solubility: soluble in Dichloromethane
- pka: 12.96±0.40(Predicted)
5β,10β-Epoxy-3,3-ethylenedioxy-17β-hydroxy-17α-(prop-1-ynyl)estr-9(11)-ene Security Information
- Signal Word：warning
- Hazard Statement： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- Warning Statement： P264+P280+P305+P351+P338+P337+P313
- Safety Instruction： H303+H313+H333
- Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
5β,10β-Epoxy-3,3-ethylenedioxy-17β-hydroxy-17α-(prop-1-ynyl)estr-9(11)-ene Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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