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CAS 104777-61-9 3alpha-Akeboic acid molecular structure lightbox
CAS RN: 104777-61-9

3alpha-Akeboic acid

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Batchno.20250620 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS104777-61-9
  • Purity/Analytical Methods: >99.0%
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104777-61-9 / (4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3alpha-Akebonoic acid | 3-Epiakebonoic acid | EEA77761

Standard CAS: 104777-61-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104777-61-9
Multi CAS
Yes
Molecular Formula
C29H44O3
Molecular Weight
440.700000
Exact Mass
440.329045
SMILES
C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)C)O
InChI
InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)
InChIKey
XWVVPZWKCNXREE-UHFFFAOYSA-N
Synonyms
3alpha-Akebonoic acid 3-Epiakebonoic acid EEA77761

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
128.04
TPSA
57.53

LogP / Solubility

WLOGP
6.76
MLOGP
5.98
XLogP3
6.2
Consensus LogP
6.31
Log S (ESOL)
-6.77
Class (ESOL)
Insoluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
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)
-0.61

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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