Cas no 113105-71-8 (Kaur-16-en-15-one,3,7,14,20-tetrahydroxy-, (3b,7a,14R)- (9CI))
113105-71-8 structure
Product Name:Kaur-16-en-15-one,3,7,14,20-tetrahydroxy-, (3b,7a,14R)- (9CI)
CAS No:113105-71-8
MF:C20H30O5
MW:350.449206829071
CID:212588
Update Time:2024-03-01
Kaur-16-en-15-one,3,7,14,20-tetrahydroxy-, (3b,7a,14R)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Kaur-16-en-15-one,3,7,14,20-tetrahydroxy-, (3b,7a,14R)- (9CI)
- (-)-Coestinol
- 1H-2,10a-Ethanophenanthrene,kaur-16-en-15-one deriv.
- Coestinol
- Coetsoidin B
- Kaur-16-en-15-one, 3,7,14,20-tetrahydroxy-, (3β,7α,14R)- (9CI)
-
- Inchi： 1S/C20H30O5/c1-10-11-4-5-12-19(9-21)7-6-14(22)18(2,3)13(19)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,19+,20-/m0/s1
- InChI Key： QYSUBGQTBLGCNM-WERSHGRBSA-N
- SMILES： C=C1[C@@H]2CC[C@]3([C@@]4(CO)[C@@](C[C@@H](O)[C@]3([C@@H]2O)C1=O)([H])[C@](C)(C)[C@@H](O)CC4)[H]
Computed Properties
- Exact Mass: 272.08309
- Monoisotopic Mass: 350.209
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 25
- Rotatable Bond Count: 1
- Complexity: 628
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 98A^2
Experimental Properties
- Density: 1.30±0.1 g/cm3(Predicted)
- Boiling Point: 563.5±50.0 °C(Predicted)
- PSA: 52.54
- pka: 13.04±0.70(Predicted)
Kaur-16-en-15-one,3,7,14,20-tetrahydroxy-, (3b,7a,14R)- (9CI) Related Literature
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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