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121699-10-3 | Pregnan-20-one, 11,18-epoxy-3,18,21-trihydroxy-, mono(hydrogen sulfate), (3β,5β,11β)- (9CI)
CAS No: 121699-10-3 Catalog No: AG0015L9 MDL No:
Product Description
Catalog Number:
AG0015L9
Chemical Name:
Pregnan-20-one, 11,18-epoxy-3,18,21-trihydroxy-, mono(hydrogen sulfate), (3β,5β,11β)- (9CI)
CAS Number:
121699-10-3
Molecular Formula:
C21H32O7S
Molecular Weight:
428.5396
IUPAC Name:
2-[(8S,9S,10S,11S,13S,14S,17R)-13-formyl-11-hydroxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl hydrogen sulfate
InChI:
InChI=1S/C21H32O7S/c1-20-8-6-15(23)10-14(20)2-4-16-17-5-3-13(7-9-28-29(25,26)27)21(17,12-22)11-18(24)19(16)20/h12-14,16-19,24H,2-11H2,1H3,(H,25,26,27)/t13-,14?,16+,17+,18+,19-,20+,21+/m1/s1
InChI Key:
HVANFPMHKAMILB-XKNCWEQSSA-N
SMILES:
O=C[C@]12C[C@H](O)[C@H]3[C@H]([C@@H]2CC[C@@H]1CCOS(=O)(=O)O)CCC1[C@]3(C)CCC(=O)C1
Properties
Complexity:
774
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
428.187g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
428.54g/mol
Monoisotopic Mass:
428.187g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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