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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: Itruvone [inn], 72hml2uk6j, Pregn-4-en-20-yn-3-one, 21321-89-1, Unii-72hml2uk6j, Pregn-4-en-20-yne-3-one

Molecular Formula

C₂₁H₂₈O

Molecular Weight

296.4 g/mol

InChI Key

CHOUAXDNNAVGHR-NWSAAYAGSA-N

FDA UNII

72HML2UK6J

1 2D Structure

Itruvone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H28O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h1,13-14,17-19H,5-12H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1

2.1.3 InChI Key

CHOUAXDNNAVGHR-NWSAAYAGSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2C#C)CCC4=CC(=O)CCC34C

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C#C)CCC4=CC(=O)CC[C@]34C

2.2 Other Identifiers

2.2.1 UNII

72HML2UK6J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Itruvone [inn]

2. 72hml2uk6j

3. Pregn-4-en-20-yn-3-one

4. 21321-89-1

5. Unii-72hml2uk6j

6. Pregn-4-en-20-yne-3-one

7. Schembl6819079

8. Chembl5095069

9. Hy-145575

10. Cs-0376190

2.4 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₈O
Molecular Weight	296.4 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	17.1
Heavy Atom Count	22
Formal Charge	0
Complexity	590
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1