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CAS 130217-18-4 Adenostemmoic acid C molecular structure lightbox
CAS RN: 130217-18-4

Adenostemmoic acid C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251031 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS130217-18-4
  • Purity/Analytical Methods: >99.0%
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130217-18-4 / (1R,4S,5R,9R,10S,11S,13S,14S,15S)-11,14,15-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Standard CAS: 130217-18-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130217-18-4
Multi CAS
No
Molecular Formula
C20H32O6
Molecular Weight
368.500000
Exact Mass
368.219889
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)[C@@]([C@H]4O)(CO)O)O)(C)C(=O)O
InChI
InChI=1S/C20H32O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-15,21-23,26H,3-10H2,1-2H3,(H,24,25)
InChIKey
RHWBQGFFSHIXKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.95
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
5
Molar refractivity
93.12
TPSA
118.22

LogP / Solubility

WLOGP
1.15
MLOGP
1.03
XLogP3
1.6
Consensus LogP
1.26
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

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
No
Log Kp (skin permeation)
-4.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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