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CAS 6980-20-7 tetra(hydroxyethyl)rutoside molecular structure lightbox
CAS RN: 6980-20-7

tetra(hydroxyethyl)rutoside

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250528 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS6980-20-7
  • Purity/Analytical Methods: >99.0%
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6980-20-7 / 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5,7-bis(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Standard CAS: 6980-20-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6980-20-7
Multi CAS
Yes
Molecular Formula
C35H46O20
Molecular Weight
786.700000
Exact Mass
786.258244
InChI
InChI=1S/C35H46O20/c1-16-25(40)28(43)30(45)34(52-16)51-15-23-26(41)29(44)31(46)35(54-23)55-33-27(42)24-21(50-11-7-39)13-18(47-8-4-36)14-22(24)53-32(33)17-2-3-19(48-9-5-37)20(12-17)49-10-6-38/h2-3,12-14,16,23,25-26,28-31,34-41,43-46H,4-11,15H2,1H3/t16-,23+,25-,26+,28+,29-,30+,31+,34+,35-/m0/s1
InChIKey
OHHXJHPHUFVCPR-XQZWLAGVSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
16
Fraction Csp3
0.57
Rotatable bonds
18
H-bond acceptors
20
H-bond donors
10
Molar refractivity
183.86
TPSA
306.35

LogP / Solubility

WLOGP
-3.03
MLOGP
-2.59
XLogP3
-3.3
Consensus LogP
-2.97
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly 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)
-9.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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