Cas no 512-07-2 (Spirostan-3-one, (5b,25R)- (9CI))
512-07-2 structure
Product Name:Spirostan-3-one, (5b,25R)- (9CI)
Spirostan-3-one, (5b,25R)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Spirostan-3-one, (5b,25R)- (9CI)
- Spirostan-3-one, (5beta,25R)-
- sarsasapogenone
- (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
- 512-07-2
- CHEBI:172656
- DTXSID401318294
- Smilagenone
- CIBAPVLFORANSS-OBOJVYGLSA-N
-
- Inchi： 1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
- InChI Key： CIBAPVLFORANSS-OBOJVYGLSA-N
- SMILES： O1[C@]2(CC[C@@H](C)CO2)[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: 414.31356
- Monoisotopic Mass: 414.313
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 30
- Rotatable Bond Count: 0
- Complexity: 734
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 11
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 6.1
- Topological Polar Surface Area: 35.5?2
Experimental Properties
- Density: 1.11
- Boiling Point: 514.8°Cat760mmHg
- Flash Point: 257.5°C
- Refractive Index: 1.546
- PSA: 35.53
Spirostan-3-one, (5b,25R)- (9CI) Related Literature
-
Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
-
Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
-
Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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