EC359

CAT: 0127-BUP21773-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP21773-02Size:2 mg

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CAS Number

2012591-09-0

Synonyms

EC-359

MDL Number

MFCD32215312

Purity

=98%

Smiles

[H][C@@]12CC[C@@](O)(C(F)(F)C#C)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)-c1c(C)cc(C)cc1C

Chemical Information

CID 139600278

CAS Number	2012591-09-0
PubChem CID	139600278
IUPAC Name	(8S,11R,13S,14S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-13-methyl-11-[4-(2,4,6-trimethylphenyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Formula	C36H38F2O2
Molecular Weight	540.7
XLogP	6.5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	40
Formal Charge	0
Complexity	1140

SMILES

CC1=CC(=C(C(=C1)C)C2=CC=C(C=C2)[C@H]3C[C@]4([C@@H](CC[C@]4(C(C#C)(F)F)O)[C@H]5C3=C6CCC(=O)C=C6CC5)C)C

InChI

InChI=1S/C36H38F2O2/c1-6-36(37,38)35(40)16-15-31-29-13-11-26-19-27(39)12-14-28(26)33(29)30(20-34(31,35)5)24-7-9-25(10-8-24)32-22(3)17-21(2)18-23(32)4/h1,7-10,17-19,29-31,40H,11-16,20H2,2-5H3/t29-,30+,31-,34-,35-/m0/s1

InChIKey

AHHXLJGAODIDAX-WQQPUSSASA-N

Chemical Structure

2D Structure

CAS: 2012591-09-0

CID: 139600278

Formula: C36H38F2O2

MW: 540.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	540.7
XLogP3	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	540.28398677
Monoisotopic Mass	540.28398677
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MFD59109-01	EC359

EC359

Chemical Information

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