CAS RN: 125239-12-5
yemuoside YM(12)
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS125239-12-5
- Purity/Analytical Methods: >99.0%
125239-12-5 / [3,4,6-trihydroxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Basic Information
CAS
125239-12-5
Multi CAS
No
Molecular Formula
C52H82O21
Molecular Weight
1043.200000
Exact Mass
1042.534860
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)O)COC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)O)O)O)O)O
InChI
InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-45-38(61)33(56)24(42(64)72-45)20-66-43-39(62)37(60)35(58)28(19-53)69-43)17-16-50(6)25(26(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)70-46-41(34(57)27(54)21-67-46)71-44-40(63)36(59)32(55)23(2)68-44/h8,23-24,26-46,53-64H,1,9-21H2,2-7H3
InChIKey
XBURTOCWRDWUSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
73
Fraction Csp3
0.9
Rotatable bonds
10
H-bond acceptors
21
H-bond donors
12
Molar refractivity
250.45
TPSA
333.67
LogP / Solubility
WLOGP
-0.63
MLOGP
-0.46
XLogP3
-0.1
Consensus LogP
-0.4
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
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)
-9.53
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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