CAS 13522-16-2

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2 Suppliers, 2 End Use APIs, 21 Related Intermediates

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2 End Use APIs
21 Related Intermediates

Chemistry

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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