CAS 50588-22-2

1 2D Structure

CAS 50588-22-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate

2.1.2 InChI

InChI=1S/C21H30O4/c1-11(22)24-21-18(25-21)9-15-13-5-4-12-8-16-17(23-16)10-19(12,2)14(13)6-7-20(15,21)3/h12-18H,4-10H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-,21+/m0/s1

2.1.3 InChI Key

AEFVYXKODUCZPV-YMXFGFFISA-N

2.1.4 Canonical SMILES

CC(=O)OC12C(O1)CC3C2(CCC4C3CCC5C4(CC6C(C5)O6)C)C

2.1.5 Isomeric SMILES

CC(=O)O[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@@H]6[C@H](C5)O6)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 50588-22-2

2. 2a,3a,16a,17a-diepoxy-17b-acetoxy-5a-androstane

3. [(1s,2s,4r,6s,8s,11r,12s,14r,16r,17s)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] Acetate

4. Schembl3834054

5. Dtxsid901160278

6. Amy36882

7. Zinc4081279

8. Mfcd09839022

9. Akos015896210

10. 2a,3a,16a,17a-diepoxy-17b-acetoxy-5aandrostane

11. 588d222

12. (2a,3a,5a,16a,17?)-androstan-17-ol-2,3,16,17-diepoxy Acetate

13. (2alpha,3alpha,5alpha,16alpha,17beta)-2,3:16,17-diepoxy-androstan-17-ol, Acetate

14. Androstan-17-ol, 2,3:16,17-diepoxy-, 17-acetate, (2alpha,3alpha,5alpha,16alpha,17beta)-

2.3 Create Date

2006-11-09

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀O₄
Molecular Weight	346.5 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	346.21440943 g/mol
Monoisotopic Mass	346.21440943 g/mol
Topological Polar Surface Area	51.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	648
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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