CAS RN: 20137-37-5
Rutundic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS20137-37-5
- Purity/Analytical Methods: >99.0%
20137-37-5 / (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Basic Information
CAS
20137-37-5
Multi CAS
No
Molecular Formula
C30H48O5
Molecular Weight
488.700000
Exact Mass
488.350175
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1
InChIKey
YLHQFGOOMKJFLP-LTFXOGOQSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
135.48
TPSA
97.99
LogP / Solubility
WLOGP
5.18
MLOGP
4.59
XLogP3
5.3
Consensus LogP
5.02
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9
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