CAS RN: 101559-99-3
yadanzioside M
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251209 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS101559-99-3
- Purity/Analytical Methods: >99.0%
101559-99-3 / methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Methyl 3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate | methyl 15-(benzoyloxy)-2-(hexopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-epoxypicras-1-en-21-oate | DTXSID80906314
Basic Information
CAS
101559-99-3
Multi CAS
Yes
Molecular Formula
C34H40O16
Molecular Weight
704.700000
Exact Mass
704.231635
SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)C(=O)OC
InChI
InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3
InChIKey
QHFGKHHBXLUOJV-UHFFFAOYSA-N
Synonyms
Methyl 3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
methyl 15-(benzoyloxy)-2-(hexopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-13,20-epoxypicras-1-en-21-oate
DTXSID80906314
BEA55999
C34H40O16
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
16
H-bond donors
6
Molar refractivity
160.97
TPSA
245.04
LogP / Solubility
WLOGP
-2.02
MLOGP
-1.72
XLogP3
0.4
Consensus LogP
-1.11
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
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)
-8.45
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
