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CAS 109273-98-5 Dehydro Lovastatin molecular structure lightbox
CAS RN: 109273-98-5

Dehydro Lovastatin

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Batchno.20260520 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS109273-98-5
  • Purity/Analytical Methods: >99.0%
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109273-98-5 / [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

2,3-DEHYDROLOVASTATIN ACID SODIUM SALT | SCHEMBL5070086 | (1S,3R,7S,8S,8aR)-8-{2-[(2R)-6-oxoox-4-en-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-yl (2S)-2-methylbutanoate

Standard CAS: 109273-98-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109273-98-5
Multi CAS
Yes
Molecular Formula
C24H34O4
Molecular Weight
386.500000
Exact Mass
386.245710
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)CC[C@@H]3CC=CC(=O)O3)C
InChI
InChI=1S/C24H34O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,13,15-17,19-21,23H,5,7,11-12,14H2,1-4H3/t15-,16-,17-,19-,20-,21-,23-/m0/s1
InChIKey
SPIVMHAGTHFLMO-OCAGQIGWSA-N
Synonyms
2,3-DEHYDROLOVASTATIN ACID SODIUM SALT SCHEMBL5070086 (1S,3R,7S,8S,8aR)-8-{2-[(2R)-6-oxoox-4-en-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-yl (2S)-2-methylbutanoate [3,7-dimethyl-8-[2-(6-oxo-2,3-dihydropyran-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate 2-methyl-butyric acid 3,7-dimethyl-8-[2-(6-oxo-3,6-dihydro-2H-pyran-2-yl)-ethyl]-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
109.35
TPSA
52.6

LogP / Solubility

WLOGP
5
MLOGP
4.42
XLogP3
5.4
Consensus LogP
4.94
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H351 (50%): Suspected of causing cancer [Warning Carcinogenicity] H361f (50%): Suspected of damaging fertility [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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