Cas no 84371-69-7 (Estra-5(10),9(11)-dien-3-one, 17-hydroxy-17-(1-propyn-1-yl)-, cyclic 1,2-ethanediyl acetal, (17beta)-)
84371-69-7 structure
Product Name:Estra-5(10),9(11)-dien-3-one, 17-hydroxy-17-(1-propyn-1-yl)-, cyclic 1,2-ethanediyl acetal, (17beta)-
CAS No:84371-69-7
MF:C23H30O3
MW:354.482507228851
CID:5729738
PubChem ID:11875718
Update Time:2023-10-27
Estra-5(10),9(11)-dien-3-one, 17-hydroxy-17-(1-propyn-1-yl)-, cyclic 1,2-ethanediyl acetal, (17beta)- Chemical and Physical Properties
Names and Identifiers
-
- Estra-5(10),9(11)-dien-3-one, 17-hydroxy-17-(1-propyn-1-yl)-, cyclic 1,2-ethanediyl acetal, (17beta)-
- SCHEMBL13417481
- 84371-69-7
- (17beta)-17-Hydroxy-17-(1-propynyl)estra-5(10),9(11)-dien-3-one cyclic 1,2-ethanediyl acetal
- 69X4PJS3P8
- DTXSID001115169
- 3,3-Ethylenedioxy-17alpha-(prop-1-ynyl)estra-5,9(11)-dien-17beta-ol
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- Inchi： 1S/C23H30O3/c1-3-9-22(24)11-8-20-19-5-4-16-15-23(25-13-14-26-23)12-7-17(16)18(19)6-10-21(20,22)2/h6,19-20,24H,4-5,7-8,10-15H2,1-2H3/t19-,20+,21+,22+/m1/s1
- InChI Key： IABDMPHKMZWPIN-MLNNCEHLSA-N
- SMILES： O[C@@]1(C#CC)CC[C@H]2[C@@H]3CCC4CC5(CCC=4C3=CC[C@@]21C)OCCO5
Computed Properties
- Exact Mass: 354.21949481g/mol
- Monoisotopic Mass: 354.21949481g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 26
- Rotatable Bond Count: 1
- Complexity: 757
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.5
- Topological Polar Surface Area: 38.7?2
Estra-5(10),9(11)-dien-3-one, 17-hydroxy-17-(1-propyn-1-yl)-, cyclic 1,2-ethanediyl acetal, (17beta)- Related Literature
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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