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CAS 17670-06-3 DELPHIN molecular structure lightbox
CAS RN: 17670-06-3

DELPHIN

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  • Product code: starshine_CAS17670-06-3
  • Purity/Analytical Methods: >99.0%
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17670-06-3 / (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol

Standard CAS: 17670-06-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
17670-06-3
Multi CAS
No
Molecular Formula
C27H31O17+
Molecular Weight
627.500000
Exact Mass
627.156125
SMILES
C1=C(C=C(C(=C1O)O)O)C2=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
InChI
InChI=1S/C27H30O17.ClH/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27;/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33);1H/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
InChIKey
HKHQPWJHAKAMGC-LYQFWTOWSA-N

Physical Properties

Melting Point
202 - 203 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
12
Molar refractivity
141.51
TPSA
290.98

LogP / Solubility

WLOGP
-2.44
MLOGP
-2.1
XLogP3
-2.44
Consensus LogP
-2.33
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-8.28

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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