Shenzhen Hwagen Pharmaceutical

CAS 50588-22-2

Chemistry, 2 End Use API, 16 Related Intermediates

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Also known as: 50588-22-2, 2a,3a,16a,17a-diepoxy-17b-acetoxy-5a-androstane, [(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, Schembl3834054, Dtxsid901160278, Amy36882

Molecular Formula

C₂₁H₃₀O₄

Molecular Weight

346.5 g/mol

InChI Key

AEFVYXKODUCZPV-YMXFGFFISA-N

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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CAS Number

119302-20-4

End Use API

Rocuronium Bromide

About the Company

Shenzhen HwaGen Pharmaceutical Co., Ltd. (HwaGen Pharma) was founded in December of 2015 under the leader...

Shenzhen HwaGen Pharmaceutical Co., Ltd. (HwaGen Pharma) was founded in December of 2015 under the leadership of a “National 1000 Talents Program” expert. By leveraging its core competency in chiral synthesis, enzymatic catalysis and continuous flow micro reactor, HwaGen Pharmaceutical is dedicated to development and manufacturing of specialty and niche intermediates and APIs covering various therapeutic areas including oncology, antiviral and respiratory, delivering high value-added and affordable products for global pharmaceutical industry. Equipments for Analysis & Test include Tabletop NMR, LC-MS, GC, HPLC etc.

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