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Also known as: 21269-13-6, Einecs 244-306-4, (16beta)-21-acetyloxy-2'-methylpregnano[17,16-d]oxazol-4-ene-3,20-dione
Molecular Formula
C25H33NO5
Molecular Weight
427.5  g/mol
InChI Key
VVMRUTPNARVFIR-WFTCPIGBSA-N

CAS 21269-13-6
1 2D Structure

CAS 21269-13-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2-oxo-2-[(1R,2S,4R,8S,9S,12S,13R)-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,17-dien-8-yl]ethyl] acetate
2.1.2 InChI
InChI=1S/C25H33NO5/c1-14-26-25(21(29)13-30-15(2)27)22(31-14)12-20-18-6-5-16-11-17(28)7-9-23(16,3)19(18)8-10-24(20,25)4/h11,18-20,22H,5-10,12-13H2,1-4H3/t18-,19+,20+,22-,23+,24+,25-/m1/s1
2.1.3 InChI Key
VVMRUTPNARVFIR-WFTCPIGBSA-N
2.1.4 Canonical SMILES
CC1=NC2(C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)C)C(=O)COC(=O)C
2.1.5 Isomeric SMILES
CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)C(=O)COC(=O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 21269-13-6

2. Einecs 244-306-4

3. (16beta)-21-acetyloxy-2'-methylpregnano[17,16-d]oxazol-4-ene-3,20-dione

2.3 Create Date
2015-12-11
3 Chemical and Physical Properties
Molecular Weight 427.5 g/mol
Molecular Formula C25H33NO5
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass427.23587315 g/mol
Monoisotopic Mass427.23587315 g/mol
Topological Polar Surface Area82 Ų
Heavy Atom Count31
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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