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CAS 171864-20-3 3-O-CouMaroylarjunolic acid molecular structure lightbox
CAS RN: 171864-20-3

3-O-CouMaroylarjunolic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250513 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS171864-20-3
  • Purity/Analytical Methods: >99.0%
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171864-20-3 / (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 171864-20-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171864-20-3
Multi CAS
No
Molecular Formula
C39H54O7
Molecular Weight
634.800000
Exact Mass
634.386954
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C
InChI
InChI=1S/C39H54O7/c1-34(2)17-19-39(33(44)45)20-18-37(5)26(27(39)21-34)12-13-30-35(3)22-28(42)32(36(4,23-40)29(35)15-16-38(30,37)6)46-31(43)14-9-24-7-10-25(41)11-8-24/h7-12,14,27-30,32,40-42H,13,15-23H2,1-6H3,(H,44,45)/b14-9+/t27-,28+,29+,30+,32-,35-,36-,37+,38+,39-/m0/s1
InChIKey
ZDHQMVKMQGQHJQ-YTYGKHDWSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
176.5
TPSA
124.29

LogP / Solubility

WLOGP
7.15
MLOGP
6.34
XLogP3
7.6
Consensus LogP
7.03
Log S (ESOL)
-8.05
Class (ESOL)
Insoluble
Log S (Ali)
-9.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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