CAS 651324-08-2

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Also known as: 651324-08-2, Ethyl (3r,4r,5s)-4-n-acetyl(1,1-dimethylethyl)amino-5-n,n-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate monohydrochloride, Ethyl (3r,4r,5s)-4-(n-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrochloride, Ethyl (3r,4r,5s)-4-[acetyl(tert-butyl)amino]-5-[bis(prop-2-enyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride, Dfo-10, Dtxsid70670032

Molecular Formula

C₂₆H₄₅ClN₂O₄

Molecular Weight

485.1 g/mol

InChI Key

PUBKCMTVXFIUCX-BAUONJEJSA-N

1 2D Structure

CAS 651324-08-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (3R,4R,5S)-4-[acetyl(tert-butyl)amino]-5-[bis(prop-2-enyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C26H44N2O4.ClH/c1-10-15-27(16-11-2)22-17-20(25(30)31-14-5)18-23(32-21(12-3)13-4)24(22)28(19(6)29)26(7,8)9;/h10-11,18,21-24H,1-2,12-17H2,3-9H3;1H/t22-,23+,24+;/m0./s1

2.1.3 InChI Key

PUBKCMTVXFIUCX-BAUONJEJSA-N

2.1.4 Canonical SMILES

CCC(CC)OC1C=C(CC(C1N(C(=O)C)C(C)(C)C)N(CC=C)CC=C)C(=O)OCC.Cl

2.1.5 Isomeric SMILES

CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1N(C(=O)C)C(C)(C)C)N(CC=C)CC=C)C(=O)OCC.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 651324-08-2

2. Ethyl (3r,4r,5s)-4-n-acetyl(1,1-dimethylethyl)amino-5-n,n-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate Monohydrochloride

3. Ethyl (3r,4r,5s)-4-(n-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate Hydrochloride

4. Ethyl (3r,4r,5s)-4-[acetyl(tert-butyl)amino]-5-[bis(prop-2-enyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride

5. Dfo-10

6. Dtxsid70670032

7. Akos015964401

8. Ac-25904

9. Bs-49599

10. Cs-0092580

11. H11230

12. 324a082

13. A848322

14. (3r,4r,5s)-ethyl 4-(n-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate Hcl

15. (3r,4r,5s)-ethyl4-(n-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylatehydrochloride

16. Ethyl (3r,4r,5s)-4-[acetyl(tert-butyl)amino]-5-[di(prop-2-en-1-yl)amino]-3-[(pentan-3-yl)oxy]cyclohex-1-ene-1-carboxylate--hydrogen Chloride (1/1)

2.3 Create Date

2010-05-14

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₅ClN₂O₄
Molecular Weight	485.1 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	14
Exact Mass	484.3067856 g/mol
Monoisotopic Mass	484.3067856 g/mol
Topological Polar Surface Area	59.1 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	666
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2