Cas no 87064-40-2 (demethylzeylasterone)
demethylzeylasterone structure
Product Name:demethylzeylasterone
CAS No:87064-40-2
MF:C29H36O7
MW:496.591949462891
CID:2009211
PubChem ID:10391130
Update Time:2025-04-21
demethylzeylasterone Chemical and Physical Properties
Names and Identifiers
-
- demethylzeylasterone
- 87064-40-2
- (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic acid
- CHEMBL465251
- BDBM50250932
-
- Inchi： 1S/C29H36O7/c1-25-6-7-26(2,24(35)36)14-19(25)29(5)11-9-27(3)15-12-17(31)22(32)21(23(33)34)20(15)16(30)13-18(27)28(29,4)10-8-25/h12-13,19,31-32H,6-11,14H2,1-5H3,(H,33,34)(H,35,36)
- InChI Key： IGEUWSSSLAVCIX-UHFFFAOYSA-N
- SMILES： CC12CCC3(C(CCC4(C5C=C(C(=C(C=5C(=O)C=C43)C(=O)O)O)O)C)(C)C1CC(C(=O)O)(C)CC2)C
Computed Properties
- Exact Mass: 496.24610348Da
- Monoisotopic Mass: 496.24610348Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 36
- Rotatable Bond Count: 2
- Complexity: 1050
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 6
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 6.779
- Topological Polar Surface Area: 132?2
demethylzeylasterone Related Literature
-
Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
-
Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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