CAS 129332-29-2

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Also known as: 129332-29-2, Fluvastatin tert-butyl ester, Tert-butyl (e)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate, Fluvastatin related compound b, Schembl557746, Schembl557747

Molecular Formula

C₂₈H₃₄FNO₄

Molecular Weight

467.6 g/mol

InChI Key

USGKHYXJISAYPE-CCEZHUSRSA-N

1 2D Structure

CAS 129332-29-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

2.1.2 InChI

InChI=1S/C28H34FNO4/c1-18(2)30-24-9-7-6-8-23(24)27(19-10-12-20(29)13-11-19)25(30)15-14-21(31)16-22(32)17-26(33)34-28(3,4)5/h6-15,18,21-22,31-32H,16-17H2,1-5H3/b15-14+

2.1.3 InChI Key

USGKHYXJISAYPE-CCEZHUSRSA-N

2.1.4 Canonical SMILES

CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC(C)(C)C)O)O)C3=CC=C(C=C3)F

2.1.5 Isomeric SMILES

CC(C)N1C2=CC=CC=C2C(=C1/C=C/C(CC(CC(=O)OC(C)(C)C)O)O)C3=CC=C(C=C3)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 129332-29-2

2. Fluvastatin Tert-butyl Ester

3. Tert-butyl (e)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate

4. Fluvastatin Related Compound B

5. Schembl557746

6. Schembl557747

7. 1,1-dimethylethyl (3rs,5sr,6e)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl]-3,5-dihydroxyhept-6-enoate (fluvastatin Tert-butyl Ester)

8. Bcp14255

9. Akos015897007

10. Ac-6853

11. 934t968

12. T-butyl(e)-3,5-dihydroxy-7-[3-(4-fluorophenyl)-1-methylethyl-indol-2-yl]-6-heptenoate

13. 7-[3-(4-fluorophenyl)-1-(1-methylethyl)-1h-indol-2-yl]-3,5-dihydroxy-6-heptenoic Acid 1,1-dimethylethyl Ester

14. Tbbutyl(e)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-methylethyl-indol-2'-yl]-6-heptenoate

15. Tert-butyl (e)-3,5-dihydroxy-7-[3'-(4''-fluorophenyl)-1'-methylethylindol-2'-yl)hept-6-enoate

16. Tert-butyl (e)-3,5-dihydroxy-7-[3\'-(4\'\'-fluorophenyl)-1\'-methylethyl-indol-2\'-yl]-6-heptenoate

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₄FNO₄
Molecular Weight	467.6 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	467.24718673 g/mol
Monoisotopic Mass	467.24718673 g/mol
Topological Polar Surface Area	71.7 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	682
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1