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2919-67-7 | Pregna-3,5,7-trien-20-one, 3-ethoxy-17-hydroxy-6-methyl-16-methylene-, acetate (7CI,8CI)
CAS No: 2919-67-7 Catalog No: AG002XN1 MDL No:
Product Description
Catalog Number:
AG002XN1
Chemical Name:
Pregna-3,5,7-trien-20-one, 3-ethoxy-17-hydroxy-6-methyl-16-methylene-, acetate (7CI,8CI)
CAS Number:
2919-67-7
Molecular Formula:
C27H38O5
Molecular Weight:
442.5876
IUPAC Name:
[(9S,10R,13S,14S,17R)-17-acetyl-3-ethoxy-6,10,13-trimethyl-16-methylidene-2,9,11,12,14,15-hexahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
InChI:
InChI=1S/C27H36O4/c1-8-30-20-9-11-25(6)22-10-12-26(7)24(21(22)13-16(2)23(25)15-20)14-17(3)27(26,18(4)28)31-19(5)29/h13,15,22,24H,3,8-12,14H2,1-2,4-7H3/t22-,24-,25+,26-,27-/m0/s1
InChI Key:
BJQOMMNTSNLUKB-NMTWQVPRSA-N
SMILES:
CC(=O)O.CCOC1=CC2=C(C)C=C3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC(=C)[C@]1(O)C(=O)C)C
NSC Number:
74225
Properties
Complexity:
950
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
424.261g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
424.581g/mol
Monoisotopic Mass:
424.261g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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