Cas no 36405-85-3 (Bersaldegenin,16b-hydroxy- 3-acetate)
36405-85-3 structure
Product Name:Bersaldegenin,16b-hydroxy- 3-acetate
CAS No:36405-85-3
MF:C26H34O9
MW:490.542768955231
CID:921309
PubChem ID:282023
Update Time:2025-04-19
Bersaldegenin,16b-hydroxy- 3-acetate Chemical and Physical Properties
Names and Identifiers
-
- Bersaldegenin,16b-hydroxy- 3-acetate
- 3β-Acetoxy-1β,5,14,16β-tetrahydroxy-19-oxo-5β-bufa-20,22-dienolide
- AC1L675K
- AG-K-31676
- AR-1A7236
- CTK4G1011
- KST-1A3954
- NSC48621
- DTXSID70957754
- 3-(acetyloxy)-1,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide
- 36405-85-3
- NSC-135079
- [10-formyl-1,5,14,16-tetrahydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- NSC135079
- DB-249262
-
- Inchi： 1S/C26H34O9/c1-14(28)35-16-9-20(30)25(13-27)17-5-7-23(2)22(15-3-4-21(31)34-12-15)19(29)11-26(23,33)18(17)6-8-24(25,32)10-16/h3-4,12-13,16-20,22,29-30,32-33H,5-11H2,1-2H3
- InChI Key： LMCGIPDPVHSWDF-UHFFFAOYSA-N
- SMILES： CC(OC1CC2(C(C3C(CC2)C2(C(C(C4=COC(=O)C=C4)C(C2)O)(C)CC3)O)(C=O)C(O)C1)O)=O
Computed Properties
- Exact Mass: 490.22000
- Monoisotopic Mass: 490.22
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 35
- Rotatable Bond Count: 4
- Complexity: 1000
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 151A^2
- XLogP3: 0.3
Experimental Properties
- Density: 1.42
- Boiling Point: 690.4°C at 760 mmHg
- Flash Point: 231.1°C
- Refractive Index: 1.626
- PSA: 154.50000
- LogP: 1.04820
Bersaldegenin,16b-hydroxy- 3-acetate Related Literature
-
Xiaofeng Lin RSC Adv., 2016,6, 9002-9006
-
S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
-
Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
-
Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Bufanolides and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bufanolides and derivatives
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