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CAS 256925-92-5 CIMICIFUGOSIDE M molecular structure lightbox
CAS RN: 256925-92-5

CIMICIFUGOSIDE M

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS256925-92-5
  • Purity/Analytical Methods: >99.0%
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256925-92-5 / (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

Standard CAS: 256925-92-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
256925-92-5
Multi CAS
No
Molecular Formula
C35H56O9
Molecular Weight
620.800000
Exact Mass
620.392433
SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)O
InChI
InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
InChIKey
BTPYUWOBZFGKAI-BKJHYQRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
5
Molar refractivity
158.85
TPSA
138.07

LogP / Solubility

WLOGP
3.12
MLOGP
2.8
XLogP3
3.7
Consensus LogP
3.21
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
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)
-4.29

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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