Cas no 1482-51-5 (1,2-Propadiene-1,1,3,3-d4(9CI))
1482-51-5 structure
Product Name:1,2-Propadiene-1,1,3,3-d4(9CI)
CAS No:1482-51-5
MF:C21H30O5
MW:362.459907054901
CID:117734
PubChem ID:440054
Update Time:2025-04-18
1,2-Propadiene-1,1,3,3-d4(9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Propadiene-1,1,3,3-d4(9CI)
- 5A-DIHYDROCORTISONE
- betalone
- betanisona
- BETAPAR
- betapred
- bitanisone
- deltisonab
- methyl prednisone
- PREDNISONE(RG)
- Sch 4358
- hydrallostane
- ALLODIHYDROCORTISONE
- 5-ALPHA-DIHYDROCORTISONE
- 5-ALPHA-PREGNAN-17,21-DIOL-3,11,20-TRIONE
- 17α,21-Dihydroxy-5α-pregnane-3,11,20-trione
- 5ALPHA-PREGNAN-17ALPHA,21-DIOL-3,11,20-TRIONE
- 17,21-dihydroxy-5alpha-pregnane-3,11,20-trione
- (5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
- SCHEMBL1567416
- C03588
- LMST02030096
- 1482-51-5
- CHEBI:16372
- 4,5alpha-Dihydrocortisone
- Q27101873
-
- Inchi： 1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14-,15-,18+,19-,20-,21-/m0/s1
- InChI Key： YCLWEYIBFOLMEM-FZPGBCFJSA-N
- SMILES： O[C@]1(C(CO)=O)CC[C@@H]2[C@]1(C)CC([C@@H]1[C@@]3(C)CCC(C[C@@H]3CC[C@@H]21)=O)=O
Computed Properties
- Exact Mass: 362.2094
- Monoisotopic Mass: 362.209
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 26
- Rotatable Bond Count: 2
- Complexity: 671
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.8
- Topological Polar Surface Area: 91.7?2
Experimental Properties
- PSA: 91.67
- LogP: 2.06970
1,2-Propadiene-1,1,3,3-d4(9CI) Related Literature
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
-
Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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