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13649-88-2 | 5'H-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione, 11-hydroxy-2'-methyl-, (11β,16β)-
CAS No: 13649-88-2 Catalog No: AG0011X7 MDL No:MFCD09037388
Product Description
Catalog Number:
AG0011X7
Chemical Name:
5'H-Pregna-1,4-dieno[17,16-d]oxazole-3,20-dione, 11-hydroxy-2'-methyl-, (11β,16β)-
CAS Number:
13649-88-2
Molecular Formula:
C23H29NO4
Molecular Weight:
383.4807
MDL Number:
MFCD09037388
IUPAC Name:
(1S,2S,4R,8S,9S,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
InChI:
InChI=1S/C23H29NO4/c1-12(25)23-19(28-13(2)24-23)10-17-16-6-5-14-9-15(26)7-8-21(14,3)20(16)18(27)11-22(17,23)4/h7-9,16-20,27H,5-6,10-11H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23+/m0/s1
InChI Key:
WQUXBQVUVGNOKK-AAZVSSJSSA-N
SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H]1[C@]2(N=C(O1)C)C(=O)C)C)C
Properties
Complexity:
872
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
383.21g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
383.488g/mol
Monoisotopic Mass:
383.21g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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