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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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3 Drugs in Development

3 Drugs in Development

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Chemistry

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Also known as: Aef0117, 1610878-71-1, Schembl21295170, Glxc-27677, Ex-a8305, Da-50250

Molecular Formula

C₂₉H₄₀O₃

Molecular Weight

436.6 g/mol

InChI Key

AAZPIQPULVRHOW-SFKJMYEFSA-N

1 2D Structure

AEF0117

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2.1.2 InChI

InChI=1S/C29H40O3/c1-19(30)25-11-12-26-24-10-7-21-17-23(32-18-20-5-8-22(31-4)9-6-20)13-15-28(21,2)27(24)14-16-29(25,26)3/h5-9,23-27H,10-18H2,1-4H3/t23-,24-,25+,26-,27-,28-,29+/m0/s1

2.1.3 InChI Key

AAZPIQPULVRHOW-SFKJMYEFSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Aef0117

2. 1610878-71-1

3. Schembl21295170

4. Glxc-27677

5. Ex-a8305

6. Da-50250

7. Hy-156831

8. Cs-0898104

9. 3?-(4-methoxybenzyloxy)pregn-5-en-20-one; 1-((3s,8s,9s,10r,13s,14s,17s)-3-((4-methoxybenzyl)oxy)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)ethan-1-one

2.3 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₀O₃
Molecular Weight	436.6 g/mol
XLogP3	6.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	35.5
Heavy Atom Count	32
Formal Charge	0
Complexity	735
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1