Cortisol-9,11,12,12-D4

Synopsis, Chemistry

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Also known as: Cortisol-9,11,12,12-d4, 73565-87-4, Hydrocortisone-9,11,12,12-d4, Dtxsid00675777, (9xi,11beta,14xi,17xi)-11,17,21-trihydroxy(9,11,12,12-~2~h_4_)pregn-4-ene-3,20-dione

Molecular Formula

C₂₁H₃₀O₅

Molecular Weight

366.5 g/mol

InChI Key

JYGXADMDTFJGBT-LTVXCZLVSA-N

1 2D Structure

Cortisol-9,11,12,12-D4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,10R,11S,13S)-9,11,12,12-tetradeuterio-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15?,16-,18?,19-,20-,21?/m0/s1/i10D2,16D,18D

2.1.3 InChI Key

JYGXADMDTFJGBT-LTVXCZLVSA-N

2.1.4 Canonical SMILES

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O

2.1.5 Isomeric SMILES

[2H][C@@]1(C([C@]2(C(CCC2(C(=O)CO)O)[C@H]3C1([C@]4(CCC(=O)C=C4CC3)C)[2H])C)([2H])[2H])O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cortisol-9,11,12,12-d4

2. 73565-87-4

3. Hydrocortisone-9,11,12,12-d4

4. Dtxsid00675777

5. (9xi,11beta,14xi,17xi)-11,17,21-trihydroxy(9,11,12,12-~2~h_4_)pregn-4-ene-3,20-dione

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀O₅
Molecular Weight	366.5 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	366.23443104 g/mol
Monoisotopic Mass	366.23443104 g/mol
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	684
Isotope Atom Count	4
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1