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CAS 16727-02-9 CYANIDIN 3-SOPHOROSIDE-5-GLUCOSIDE molecular structure lightbox
CAS RN: 16727-02-9

CYANIDIN 3-SOPHOROSIDE-5-GLUCOSIDE

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  • Product code: starshine_CAS16727-02-9
  • Purity/Analytical Methods: >99.0%
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16727-02-9 / (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride

Standard CAS: 16727-02-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16727-02-9
Multi CAS
No
Molecular Formula
C33H41ClO21
Molecular Weight
809.100000
Exact Mass
808.182886
SMILES
C1=CC(=C(C=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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O.[Cl-]
InChI
InChI=1S/C33H40O21.ClH/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32;/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39);1H/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-;/m1./s1
InChIKey
KUIBYMKXRAGBBM-OOGSEBJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
16
Fraction Csp3
0.55
Rotatable bonds
10
H-bond acceptors
20
H-bond donors
14
Molar refractivity
172.48
TPSA
349.9

LogP / Solubility

WLOGP
-7.32
MLOGP
-6.37
XLogP3
-7.32
Consensus LogP
-7
Log S (ESOL)
0.2
Class (ESOL)
Highly soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.05
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)
-12.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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