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CAS 268214-50-2 Coronalolide methyl ester molecular structure lightbox
CAS RN: 268214-50-2

Coronalolide methyl ester

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  • Product code: starshine_CAS268214-50-2
  • Purity/Analytical Methods: >99.0%
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268214-50-2 / methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate

Standard CAS: 268214-50-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
268214-50-2
Multi CAS
No
Molecular Formula
C31H44O5
Molecular Weight
496.700000
Exact Mass
496.318875
SMILES
C[C@H](CCC=C(C)C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)OC)C(=C)C(=O)O5)C)C
InChI
InChI=1S/C31H44O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,17,20,22-24,26H,3,7,9-16,18H2,1-2,4-6H3/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
InChIKey
FPFAZZFTBDKRJL-NOYYCYTFSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.77
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
137.74
TPSA
69.67

LogP / Solubility

WLOGP
6.21
MLOGP
5.5
XLogP3
6.9
Consensus LogP
6.2
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-8.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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