Cas no 2681-16-5 (Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(phosphonooxy)-, monosodium salt, (11b)- (9CI))
2681-16-5 structure
Product Name:Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(phosphonooxy)-, monosodium salt, (11b)- (9CI)
CAS No:2681-16-5
MF:C21H28NaO8P
MW:462.405758857727
CID:264760
PubChem ID:23683013
Update Time:2025-04-19
Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(phosphonooxy)-, monosodium salt, (11b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(phosphonooxy)-, monosodium salt, (11b)- (9CI)
- sodium,[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] hydrogen phosphate
- Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, monosodium salt, (11beta)-
- sodium 11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl hydrogen phosphate
- UNII-4DG2ISZ93K
- 2681-16-5
- EINECS 220-238-0
- Q27259444
- 4DG2ISZ93K
- Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-(phosphonooxy)-, monosodium salt, (11.beta.)-
- Prednisolone monosodium phosphate
- PREDNISOLONE PHOSPHATE MONOSODIUM SALT
-
- Inchi： 1S/C21H29O8P.Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);/q;+1/p-1/t14-,15-,16-,18+,19-,20-,21-;/m0./s1
- InChI Key： WDKXLAIROMOVNT-WDCKKOMHSA-M
- SMILES： P(=O)(O)([O-])OCC([C@]1(CC[C@H]2[C@@H]3CCC4=CC(C=C[C@]4(C)[C@H]3[C@H](C[C@@]21C)O)=O)O)=O.[Na+]
Computed Properties
- Exact Mass: 462.141949
- Monoisotopic Mass: 462.141949
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 31
- Rotatable Bond Count: 4
- Complexity: 902
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 7
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 144
Experimental Properties
- Boiling Point: 674.8°Cat760mmHg
- Flash Point: 361.9°C
- PSA: 154.00000
- LogP: 2.11280
Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-(phosphonooxy)-, monosodium salt, (11b)- (9CI) Related Literature
-
Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
-
Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
-
Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
-
J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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