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CAS 33978-17-5 PELARGONIDIN-3-O-RUTINOSIDE CHLORIDE(RG) molecular structure lightbox
CAS RN: 33978-17-5

PELARGONIDIN-3-O-RUTINOSIDE CHLORIDE(RG)

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251012 1mg In stock Shanghai, Shandong Inquiry
Batchno.20250930 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS33978-17-5
  • Purity/Analytical Methods: >99.0%
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33978-17-5 / 2-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol chloride

Standard CAS: 33978-17-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33978-17-5
Multi CAS
Yes
Molecular Formula
C27H31CLO14
Molecular Weight
615.000000
Exact Mass
614.140233
InChI
InChI=1S/C27H30O14.ClH/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11;/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30);1H
InChIKey
FTBRTFUYRINBHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
9
Molar refractivity
136.67
TPSA
230.29

LogP / Solubility

WLOGP
-3.47
MLOGP
-3
XLogP3
-3.47
Consensus LogP
-3.31
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.5
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)
-8.93

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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