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CAS 17184-21-3 cauloside A molecular structure lightbox
CAS RN: 17184-21-3

cauloside A

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6 package records6 with current stock1 grade group
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Batchno.20251119 100mg In stock Shanghai Inquiry
Batchno.20260327 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS17184-21-3
  • Purity/Analytical Methods: >99.0%
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17184-21-3 / (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 17184-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17184-21-3
Multi CAS
No
Molecular Formula
C35H56O8
Molecular Weight
604.800000
Exact Mass
604.397519
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
InChI
InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1
InChIKey
QUBNLZCADIYAFW-RITZIESXSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.91
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
5
Molar refractivity
160.72
TPSA
136.68

LogP / Solubility

WLOGP
4.67
MLOGP
4.16
XLogP3
4.7
Consensus LogP
4.51
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
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)
-3.09

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
10

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