CAS RN: 22611-36-5
(13S,14S,17S)-16β-Hydroxy-3-oxolanosta-7,24-diene-21-oic acid γ-lactone
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS22611-36-5
- Purity/Analytical Methods: >99.0%
22611-36-5 / 2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
Basic Information
CAS
22611-36-5
Multi CAS
No
Molecular Formula
C30H44O3
Molecular Weight
452.700000
Exact Mass
452.329045
SMILES
CC(=CCCC1C2C(CC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C)OC1=O)C
InChI
InChI=1S/C30H44O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-23,25H,8,10,12-17H2,1-7H3/t19-,20+,22+,23+,25-,28-,29+,30-/m1/s1
InChIKey
ZIVZDNPCRURPNL-QCWHEMHRSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
131.4
TPSA
43.37
LogP / Solubility
WLOGP
7.06
MLOGP
6.24
XLogP3
6.9
Consensus LogP
6.73
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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