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CAS 17233-22-6 Scabioside C molecular structure lightbox
CAS RN: 17233-22-6

Scabioside C

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Batchno.20260628 10mg Out of stock Inquiry
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  • Product code: starshine_CAS17233-22-6
  • Purity/Analytical Methods: >99.0%
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17233-22-6 / (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-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: 17233-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17233-22-6
Multi CAS
No
Molecular Formula
C41H66O13
Molecular Weight
767.000000
Exact Mass
766.450342
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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
InChI
InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-33-31(47)29(45)24(19-51-33)53-34-32(48)30(46)28(44)23(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
InChIKey
KAYMPWXMHIUNGC-XFZWHKAKSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
8
Molar refractivity
193.35
TPSA
215.83

LogP / Solubility

WLOGP
2.49
MLOGP
2.26
XLogP3
3.1
Consensus LogP
2.62
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
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
No
Log Kp (skin permeation)
-5.63

Drug-likeness / Medicinal Chemistry

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

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