Cas no 6870-84-4 ((22S,25S)-5alpha-Spirosolan-3-on)
6870-84-4 structure
Product Name:(22S,25S)-5alpha-Spirosolan-3-on
CAS No:6870-84-4
MF:C27H43NO2
MW:413.635828256607
CID:2001516
PubChem ID:4529149
Update Time:2025-04-21
(22S,25S)-5alpha-Spirosolan-3-on Chemical and Physical Properties
Names and Identifiers
-
- (22S,25S)-5alpha-Spirosolan-3-on
- (22S,25S)-5alpha-spirosolan-3-one
- 3-oxo-tomatidine
- 5alpha-tomatidan-3-one
- 5a-Tomatidan-3-one
- DTXSID301307573
- CHEMBL3302046
- tomatid-3-one
- 6870-84-4
- (5I+/-,22I(2),25S)-Spirosolan-3-one
-
- Inchi： 1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3/t16-,17-,18-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
- InChI Key： VCYNHQOAZQMPOJ-TZNORDHQSA-N
- SMILES： O1[C@@]2(CC[C@H](C)CN2)[C@@H](C)[C@H]2[C@@H]1C[C@H]1[C@@H]3CC[C@H]4CC(CC[C@]4(C)[C@H]3CC[C@@]12C)=O
Computed Properties
- Exact Mass: 413.329379614g/mol
- Monoisotopic Mass: 413.329379614g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 30
- Rotatable Bond Count: 0
- Complexity: 736
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 11
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.8
- Topological Polar Surface Area: 38.3?2
(22S,25S)-5alpha-Spirosolan-3-on Related Literature
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Christian K. Rank,Alexander W. Jones,Tatjana Wall,Patrick Di Martino-Fumo,Sarah Schr?ck,Markus Gerhards,Frederic W. Patureau Chem. Commun., 2019,55, 13749-13752
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
-
R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Spirosolanes and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Spirosolanes and derivatives
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