19-Hydroxyandrostenedione

CAS: 510-64-5 · C19H26O3

2D Structure

Loading 3D structure...

CAS Registry Number

510-64-5

SMILES

C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O

InChI Key

XGUHPTGEXRHMQQ-BGJMDTOESA-N

InChI

InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	302.41 g/mol	CAS Common Chemistry
	302.4140000000001 g/mol	RDKit
	302.414 g/mol	RDKit
Canonical SMILES	O=C1C=C2CCC3C4CCC(=O)C4(C)CCC3C2(CO)CC1	CAS Common Chemistry
InChI	InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1	CAS Common Chemistry
InChI Key	InChIKey=XGUHPTGEXRHMQQ-BGJMDTOESA-N	CAS Common Chemistry
Melting Point	172-173 °C	CAS Common Chemistry
Name	19-Hydroxyandrostenedione	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	54.37 Å²	RDKit
LogP	3.059800000000002	RDKit
	3.0598	RDKit
Molar Refractivity	83.12880000000004 cm³/mol	RDKit
Ring Count	4	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.7895	RDKit
	0.79	chempirical lib
Exact Mass	302.18819469199997 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 302.41 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)

Other compounds with formula C19H26O3.