CAS 1624-62-0 | Estra-1,3,5(10)-trien-17-one, 3-methoxy- | CAS Number 1624-62-0

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1624-62-0 | Estra-1,3,5(10)-trien-17-one, 3-methoxy-

CAS No: 1624-62-0 Catalog No: AG001T2T MDL No:MFCD00046228

Product Description

Catalog Number:

AG001T2T

Chemical Name:

Estra-1,3,5(10)-trien-17-one, 3-methoxy-

CAS Number:

1624-62-0

Molecular Formula:

C19H24O2

Molecular Weight:

284.3927

MDL Number:

MFCD00046228

IUPAC Name:

(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

InChI:

InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1

InChI Key:

BCWWDWHFBMPLFQ-VXNCWWDNSA-N

SMILES:

COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C

EC Number:

216-613-3

UNII:

4SMZ4A51IJ

NSC Number:

88911

Properties

Complexity:

431

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

284.178g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

284.399g/mol

Monoisotopic Mass:

284.178g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.5

Literature

Title	Journal
Elucidation of the decomposition pathways of protonated and deprotonated estrone ions: application to the identification of photolysis products.	Rapid communications in mass spectrometry : RCM 20101030
Elucidation of the dissociation pathways of electro-ionized estrone.	Rapid communications in mass spectrometry : RCM 20100415
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501