CAS RN: 98665-12-4
Methyl lucidenate E2
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS98665-12-4
- Purity/Analytical Methods: >99.0%
98665-12-4 / methyl (4R)-4-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Basic Information
CAS
98665-12-4
Multi CAS
Yes
Molecular Formula
C30H42O8
Molecular Weight
530.600000
Exact Mass
530.287968
InChI
InChI=1S/C30H42O8/c1-15(9-10-22(35)37-8)17-13-21(34)30(7)23-18(32)14-19-27(3,4)20(33)11-12-28(19,5)24(23)25(36)26(29(17,30)6)38-16(2)31/h15,17,19-20,26,33H,9-14H2,1-8H3/t15-,17-,19+,20+,26-,28+,29+,30+/m1/s1
InChIKey
GWCYTRLXOGOLBZ-JWPMPFJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
137.57
TPSA
124.04
LogP / Solubility
WLOGP
3.76
MLOGP
3.35
XLogP3
3.1
Consensus LogP
3.4
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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