Lovastatin Lactone

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Also known as: Chembl503, Lovastatin lactone, Schembl9612788, Bdbm50004774, As-14196, (lovastatin)2-methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester

Molecular Formula

C₂₄H₃₆O₅

Molecular Weight

404.5 g/mol

InChI Key

PCZOHLXUXFIOCF-KVVRZSONSA-N

1 2D Structure

Lovastatin Lactone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,3R,7S,8S,8aR)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

2.1.2 InChI

InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1

2.1.3 InChI Key

PCZOHLXUXFIOCF-KVVRZSONSA-N

2.1.4 Canonical SMILES

CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C

2.1.5 Isomeric SMILES

CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CCC3C[C@H](CC(=O)O3)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl503

2. Lovastatin Lactone

3. Schembl9612788

4. Bdbm50004774

5. As-14196

6. (lovastatin)2-methyl-butyric Acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl Ester

7. (s)-2-methyl-butyric Acid (1s,3r,7s,8s,8ar)-8-[2-((r)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl Ester

8. 2-methyl-butyric Acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl Ester(mevinolin)

2.3 Create Date

2006-04-14

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₆O₅
Molecular Weight	404.5 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	404.25627424 g/mol
Monoisotopic Mass	404.25627424 g/mol
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	666
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1