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CAS 17334-58-6 PELARGONIN CHLORIDE molecular structure lightbox
CAS RN: 17334-58-6

PELARGONIN CHLORIDE

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Batchno.20250409 1mg In stock Shandong Inquiry
Batchno.20250728 1mg Out of stock Inquiry
  • Product code: starshine_CAS17334-58-6
  • Purity/Analytical Methods: >99.0%
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17334-58-6 / (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Standard CAS: 17334-58-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17334-58-6
Multi CAS
No
Molecular Formula
C27H31ClO15
Molecular Weight
631.000000
Exact Mass
630.135148
SMILES
C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-]
InChI
InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
InChIKey
DIRROHKULXIUCB-DHJOXOLYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
10
Molar refractivity
138.18
TPSA
250.52

LogP / Solubility

WLOGP
-4.85
MLOGP
-4.21
XLogP3
-4.85
Consensus LogP
-4.64
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very 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)
-10.01

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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