CAS 1229-24-9 | Estra-1,3,5(10)-triene-3,6,17-triol, (6α,17β)- | CAS Number 1229-24-9

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1229-24-9 | Estra-1,3,5(10)-triene-3,6,17-triol, (6α,17β)-

CAS No: 1229-24-9 Catalog No: AG000JRF MDL No:

Product Description

Catalog Number:

AG000JRF

Chemical Name:

Estra-1,3,5(10)-triene-3,6,17-triol, (6α,17β)-

CAS Number:

1229-24-9

Molecular Formula:

C18H24O3

Molecular Weight:

288.3814

IUPAC Name:

(6S,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol

InChI:

InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1

InChI Key:

QZZRQURPSRWTLG-WOVZSMEKSA-N

SMILES:

Oc1ccc2c(c1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C

UNII:

IL75Q4KU3Q

Properties

Complexity:

411

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

288.173g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

288.387g/mol

Monoisotopic Mass:

288.173g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

60.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.7

Literature

Title	Journal
A new reliable sample preparation for high throughput focused steroid profiling by gas chromatography-mass spectrometry.	Journal of chromatography. A 20101022
Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods.	Journal of molecular graphics & modelling 20061101
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
Highly specific anti-estradiol antibodies: structural characterisation and binding diversity.	Journal of molecular biology 20020125