CAS RN: 124515-98-6
16-Oxoalisol A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS124515-98-6
- Purity/Analytical Methods: >99.0%
124515-98-6 / (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
Basic Information
CAS
124515-98-6
Multi CAS
No
Molecular Formula
C30H48O6
Molecular Weight
504.700000
Exact Mass
504.345089
SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1=O)C)C)(C)C)C)O
InChI
InChI=1S/C30H48O6/c1-16(13-19(32)25(35)27(4,5)36)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32,35-36H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1
InChIKey
CUDQRGCYJUHPER-KXVAGGRESA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Fraction Csp3
0.87
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
137.92
TPSA
115.06
LogP / Solubility
WLOGP
3.97
MLOGP
3.53
XLogP3
2.9
Consensus LogP
3.47
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9
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