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 Formula	C₂₅H₃₃NO₅
Molecular Weight	427.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	427.23587315 g/mol
Monoisotopic Mass	427.23587315 g/mol
Topological Polar Surface Area	82 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	921
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 21269-13-6

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