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14105-50-1 | Pregn-5-en-20-one, 3,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (3β,16α)-
CAS No: 14105-50-1 Catalog No: AG001FTG MDL No:
Product Description
Catalog Number:
AG001FTG
Chemical Name:
Pregn-5-en-20-one, 3,21-dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-, (3β,16α)-
CAS Number:
14105-50-1
Molecular Formula:
C24H36O5
Molecular Weight:
404.5396
IUPAC Name:
2-hydroxy-1-[(1R,2S,4R,8S,9S,12S,13R,16S)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]ethanone
InChI:
InChI=1S/C24H36O5/c1-21(2)28-20-12-18-16-6-5-14-11-15(26)7-9-22(14,3)17(16)8-10-23(18,4)24(20,29-21)19(27)13-25/h5,15-18,20,25-26H,6-13H2,1-4H3/t15-,16+,17-,18-,20+,22-,23-,24+/m0/s1
InChI Key:
GYZQGDLMCLYUQG-IRFOJQCQSA-N
SMILES:
OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@@H](C1)O)(C)C
NSC Number:
62348
Properties
Complexity:
758
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
404.256g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
404.547g/mol
Monoisotopic Mass:
404.256g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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