CAS RN: 210108-86-4
2,5,7,8,9,14-Hexaacetoxy-3-benzoyloxy-15-hydroxyjatropha-6(17),11E-diene
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS210108-86-4
- Purity/Analytical Methods: >99.0%
210108-86-4 / [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,10,11,13-hexaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
Basic Information
CAS
210108-86-4
Multi CAS
No
Molecular Formula
C39H50O15
Molecular Weight
758.800000
Exact Mass
758.314971
SMILES
C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2([C@H]1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C
InChI
InChI=1S/C39H50O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(53-36(46)28-15-13-12-14-16-28)38(11,54-27(8)45)19-39(29,47)33(20)51-25(6)43/h12-18,20,29-35,47H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,33-,34+,35+,38+,39+/m0/s1
InChIKey
AHHKCKIAGSAXCR-DXFPZIRUSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
1
Molar refractivity
187.87
TPSA
204.33
LogP / Solubility
WLOGP
3.73
MLOGP
3.35
XLogP3
3.7
Consensus LogP
3.59
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
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)
-4.7
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
10
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