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Simvastatin

CAS: 79902-63-9 | C25H38O5

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 79902-63-9
Molecular Formula: C25H38O5
Molecular Weight: 418.57400000000024 g/mol

Names and Synonyms:

Simvastatin
Ximve
Vastan
Simvahexal
Simvacor
Simvacard
Simratio
Simgal
Simcovas
Egilipid
Apo-Simva
Vasilip
Lycostatin
Simvachol
Vazilip
Simvasterol
Simlip
Simvas
Simvastol
Zocor Forte
Simvofix
Zosta
Simlup 20
Bestatin 20
Simastin 20
Simi 20
Starstat 20
Simlip 20
Simlo 20
Pms-simvastatin
Novo-Simvastatin
Co-Simvastatin
Apo-Simvastatin
Simvastatin lactone
Sinvascor
Eucor
Liponorm
Lipinorm
Zocord
Valemia
Sivastin
Sinvacor
Simvotin
Simovil
Rechol
Nor-Vastina
Modutrol
Lodales
Lipovas
Kolestevan
Denan
Lipex
Cholestat
(+)-Simvastatin
Velostatin
Synvinolin
Zocor
L 644128-000U
MK 733
Simvastatin
Butanoic acid, 2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester, [1S-[1α,3α,7β,8β(2S*,4S*),8aβ]]-
Butanoic acid, 2,2-dimethyl-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester
Zorced

Identifiers:

SMILES:
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChI:
InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 418.57 g/mol Legacy Database
cas-canonical-smile O=C1OC(CCC2C(C=CC3=CC(C)CC(OC(=O)C(C)(C)CC)C32)C)CC(O)C1 None Legacy Database
cas-inchi InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 None Legacy Database
LogP 4.585600000000005 RDKit
cas-inchi-key InChIKey=RYMZZMVNJRMUDD-HGQWONQESA-N None Legacy Database
cas-melting-point 135-138 °C None Legacy Database
cas-name Simvastatin None Legacy Database

Molecular

Property Value Source
Molecular Weight 418.57400000000024 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 418.2719243159999 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 30 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 5 count RDKit
Hydrogen Bond Donors 1 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 6 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 72.83 Ų RDKit

Molar

Property Value Source
Molar Refractivity 115.45480000000006 RDKit

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