CAS RN: 176390-66-2
16α-Hydroxydehydrotrametenolic acid
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS176390-66-2
- Purity/Analytical Methods: >99.0%
176390-66-2 / (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Basic Information
CAS
176390-66-2
Multi CAS
No
Molecular Formula
C30H46O4
Molecular Weight
470.700000
Exact Mass
470.339610
SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)C
InChI
InChI=1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,22-25,31-32H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,22-,23+,24+,25+,28-,29-,30+/m1/s1
InChIKey
XSLKAKROJKMHIT-WIUKAADNSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.77
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
136.14
TPSA
77.76
LogP / Solubility
WLOGP
6.29
MLOGP
5.57
XLogP3
5.8
Consensus LogP
5.89
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.54
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)
-1.12
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
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