Cas no 639-96-3 (Spirostan-3-one, (5b,25S)-)
Spirostan-3-one, (5b,25S)- structure
Product Name:Spirostan-3-one, (5b,25S)-
CAS No:639-96-3
MF:C27H42O3
MW:414.620588779449
CID:503549
PubChem ID:12304450
Update Time:2025-04-19
Spirostan-3-one, (5b,25S)- Chemical and Physical Properties
Names and Identifiers
-
- Spirostan-3-one, (5b,25S)-
- (25S)-5β-Spirostan-3-one
- CTK2F3128
- 639-96-3
- (1R,2S,4S,5'S,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
- SCHEMBL15335262
-
- 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+/m0/s1
- InChI Key： CIBAPVLFORANSS-DSGYCFMMSA-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: 414.31339520g/mol
- 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
- PSA: 35.53
- LogP: 6.00200
Spirostan-3-one, (5b,25S)- Related Literature
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
-
Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
-
Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
-
Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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