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126164-11-2 | Pregnan-20-one, 11,18-epoxy-2,3,18,21-tetrahydroxy-, (2α,3α,5α,11β,17α)- (9CI)
CAS No: 126164-11-2 Catalog No: AG000RX5 MDL No:
Product Description
Catalog Number:
AG000RX5
Chemical Name:
Pregnan-20-one, 11,18-epoxy-2,3,18,21-tetrahydroxy-, (2α,3α,5α,11β,17α)- (9CI)
CAS Number:
126164-11-2
Molecular Formula:
C21H32O6
Molecular Weight:
380.4752
IUPAC Name:
2-hydroxy-1-[(2R,5S,6S,9S,11S,12R,14S,15S,16R)-11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl]ethanone
InChI:
InChI=1S/C21H32O6/c1-20-7-15(24)14(23)6-10(20)2-3-11-12-4-5-13(16(25)9-22)21(12)8-17(18(11)20)27-19(21)26/h10-15,17-19,22-24,26H,2-9H2,1H3/t10-,11-,12-,13-,14-,15+,17+,18+,19?,20-,21?/m0/s1
InChI Key:
NUZZGUAUIGWBNP-QIGSPDBQSA-N
SMILES:
OCC(=O)[C@@H]1CC[C@@H]2[C@@]31C[C@H](OC3O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
380.22g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
380.481g/mol
Monoisotopic Mass:
380.22g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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