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CAS 214146-75-5 26-DEOXYCIMICIFUGOSIDE molecular structure lightbox
CAS RN: 214146-75-5

26-DEOXYCIMICIFUGOSIDE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250507 10mg In stock Shanghai Inquiry
Batchno.20250215 1mg In stock Shanghai Inquiry
Batchno.20260327 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS214146-75-5
  • Purity/Analytical Methods: >99.0%
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214146-75-5 / [(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate

Standard CAS: 214146-75-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214146-75-5
Multi CAS
No
Molecular Formula
C37H54O10
Molecular Weight
658.800000
Exact Mass
658.371698
SMILES
C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
InChI
InChI=1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3/t18-,20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
InChIKey
PBKJAWKRZRAQQO-YTGDHQJGSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
3
Molar refractivity
166.43
TPSA
136.44

LogP / Solubility

WLOGP
3.63
MLOGP
3.25
XLogP3
3.1
Consensus LogP
3.33
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
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)
-4.16

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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