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CAS 29907-19-5 DELPHINIDIN-3-O-RHAMNOSIDE CHLORIDE molecular structure lightbox
CAS RN: 29907-19-5

DELPHINIDIN-3-O-RHAMNOSIDE CHLORIDE

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2 package records1 with current stock2 grade groups
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Batchno.20250216 1mg Out of stock Inquiry
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Batchno.20260220 1mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS29907-19-5
  • Purity/Analytical Methods: >99.0%
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29907-19-5 / (2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol chloride

Standard CAS: 29907-19-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29907-19-5
Multi CAS
Yes
Molecular Formula
C21H21CLO11
Molecular Weight
484.800000
Exact Mass
484.077239
InChI
InChI=1S/C21H20O11.ClH/c1-7-16(26)18(28)19(29)21(30-7)32-15-6-10-11(23)4-9(22)5-14(10)31-20(15)8-2-12(24)17(27)13(25)3-8;/h2-7,16,18-19,21,26,28-29H,1H3,(H4-,22,23,24,25,27);1H/t7-,16-,18+,19+,21-;/m0./s1
InChIKey
VOCUQFLYJQIYIV-OSCRYRRTSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
8
Molar refractivity
107.36
TPSA
191.6

LogP / Solubility

WLOGP
-1.88
MLOGP
-1.62
XLogP3
-1.88
Consensus LogP
-1.79
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.61
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)
-7.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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