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CAS 13101-54-7 ERLOSE molecular structure lightbox
CAS RN: 13101-54-7

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  • Product code: starshine_CAS13101-54-7
  • Purity/Analytical Methods: >99.0%
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13101-54-7 / (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 13101-54-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13101-54-7
Multi CAS
No
Molecular Formula
C18H32O16
Molecular Weight
504.400000
Exact Mass
504.169035
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)CO)O)O)O)O
InChI
InChI=1S/C18H32O16/c19-1-5-8(23)10(25)12(27)16(30-5)32-14-7(3-21)31-17(13(28)11(14)26)34-18(4-22)15(29)9(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15+,16-,17-,18+/m1/s1
InChIKey
FVVCFHXLWDDRHG-KKNDGLDKSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
16
H-bond donors
11
Molar refractivity
101.27
TPSA
268.68

LogP / Solubility

WLOGP
-7.57
MLOGP
-6.63
XLogP3
-5.8
Consensus LogP
-6.67
Log S (ESOL)
2.33
Class (ESOL)
Highly soluble
Log S (Ali)
1.77
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.39
Class (SILICOS-IT)
Highly 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)
-11.17

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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