Novick Biosciences

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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CAS Number

119302-20-4

End Use API

Rocuronium Bromide

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Novick Bio-Sciences is a rapidly-growing Contract Research and Development Organization (CRDO) providing chemistry and formulation development services to Global Pharmaceutical, Bio-tech, Agrochemical Research Organizations and Academics to help our customers achieve their goals.Our commitment to scientists and researches alike is to offer the highest quality products with the most competitive pricing in a time effective manner delivering the research tools necessary in today’s competitive landscape.

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