CAS RN: 97411-50-2
2′,3′-Dehydrosalannol
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS97411-50-2
- Purity/Analytical Methods: >99.0%
97411-50-2 / [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate
Basic Information
CAS
97411-50-2
Multi CAS
Yes
Molecular Formula
C32H42O8
Molecular Weight
554.700000
Exact Mass
554.287968
InChI
InChI=1S/C32H42O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-10,14,19-23,27-29,33H,11-13,15H2,1-7H3/t19-,20-,21-,22-,23+,27-,28+,29-,30-,31+,32-/m1/s1
InChIKey
BGHFPZJLGAYVQC-QJBQBLRASA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
145.04
TPSA
104.43
LogP / Solubility
WLOGP
4.72
MLOGP
4.2
XLogP3
3.6
Consensus LogP
4.17
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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