Shenzhen Hwagen Pharmaceutical

CAS 13522-16-2

Chemistry, 2 End Use API, 21 Related Intermediates

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Also known as: 13522-16-2, 2,16-dipiperidin-1-ylandrosta-3,17-diol, (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2,16-di(piperidin-1-yl)hexadecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol, (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol, 2,16-dipiperidin-1-yl-androsta-3,17-diol, Einecs 236-866-3

Molecular Formula

C₂₉H₅₀N₂O₂

Molecular Weight

458.7 g/mol

InChI Key

SMEIBKQQBOLIMJ-RIQJFVKASA-N

1 2D Structure

CAS 13522-16-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

2.1.2 InChI

InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1

2.1.3 InChI Key

SMEIBKQQBOLIMJ-RIQJFVKASA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CC(C2O)N4CCCCC4)CCC5C3(CC(C(C5)O)N6CCCCC6)C

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCCCC6)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 13522-16-2

2. 2,16-dipiperidin-1-ylandrosta-3,17-diol

3. (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2,16-di(piperidin-1-yl)hexadecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

4. (2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

5. 2,16-dipiperidin-1-yl-androsta-3,17-diol

6. Einecs 236-866-3

7. Schembl11134468

8. Dtxsid80928910

9. Mfcd09952333

10. Akos015917781

11. Zinc118912521

12. Ds-16146

13. Cs-0086285

14. 2,16-di(piperidin-1-yl)androstane-3,17-diol

15. 522d162

16. 2beta,16beta-di(1-piperidinyl)-5alpha-androstane-3alpha,17beta-diol

17. (8r,9s,10s,13s,14s)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,17-diol

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₅₀N₂O₂
Molecular Weight	458.7 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	458.38722884 g/mol
Monoisotopic Mass	458.38722884 g/mol
Topological Polar Surface Area	46.9 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	704
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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(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-m...

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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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