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CAS 99132-95-3 Yadanzioside I molecular structure lightbox
CAS RN: 99132-95-3

Yadanzioside I

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Batchno.20250402 1mg Out of stock Inquiry
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  • Product code: starshine_CAS99132-95-3
  • Purity/Analytical Methods: >99.0%
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99132-95-3 / methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(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-9-ene-17-carboxylate

Standard CAS: 99132-95-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99132-95-3
Multi CAS
Yes
Molecular Formula
C29H38O16
Molecular Weight
642.600000
Exact Mass
642.215985
InChI
InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27-,28+,29-/m0/s1
InChIKey
QVXFIBXCQCYPLP-BBIBOMAQSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Fraction Csp3
0.79
Rotatable bonds
5
H-bond acceptors
16
H-bond donors
6
Molar refractivity
140.95
TPSA
245.04

LogP / Solubility

WLOGP
-3.17
MLOGP
-2.74
XLogP3
-2.4
Consensus LogP
-2.77
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
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)
-8.89

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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