CAS RN: 1522004-70-1
Aphadilactone C
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1522004-70-1
- Purity/Analytical Methods: >99.0%
1522004-70-1 / (4S,7S)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-4-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one
Basic Information
CAS
1522004-70-1
Multi CAS
No
Molecular Formula
C40H52O8
Molecular Weight
660.800000
Exact Mass
660.366219
SMILES
CC1=CC(=O)O[C@@H](C1)/C=C(\C)/CCC[C@H]2CC[C@](C3=C2OC(C3=O)(C)C)(CCC/C(=C/[C@@H]4CC(=CC(=O)O4)C)/C)C5=CC(=O)C(O5)(C)C
InChI
InChI=1S/C40H52O8/c1-24(17-29-19-26(3)21-33(42)45-29)11-9-13-28-14-16-40(32-23-31(41)38(5,6)47-32,35-36(28)48-39(7,8)37(35)44)15-10-12-25(2)18-30-20-27(4)22-34(43)46-30/h17-18,21-23,28-30H,9-16,19-20H2,1-8H3/b24-17+,25-18+/t28-,29+,30+,40+/m0/s1
InChIKey
ZFQFRRMVMSIOAK-DZSKZOOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Fraction Csp3
0.6
Rotatable bonds
11
H-bond acceptors
8
Molar refractivity
182.33
TPSA
105.2
LogP / Solubility
WLOGP
8.03
MLOGP
7.12
XLogP3
7.1
Consensus LogP
7.42
Log S (ESOL)
-8.27
Class (ESOL)
Insoluble
Log S (Ali)
-10.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.05
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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