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CAS 62512-20-3 1-Kestoheptaose, Analytical reference molecular structure lightbox
CAS RN: 62512-20-3

1-Kestoheptaose, Analytical reference

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62512-20-3 / (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 62512-20-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62512-20-3
Multi CAS
Yes
Molecular Formula
C42H72O36
Molecular Weight
1153.000000
Exact Mass
1152.380329
InChI
InChI=1S/C42H72O36/c43-1-14-21(51)28(58)29(59)36(71-14)78-42(35(65)27(57)20(7-49)77-42)13-70-41(34(64)26(56)19(6-48)76-41)12-69-40(33(63)25(55)18(5-47)75-40)11-68-39(32(62)24(54)17(4-46)74-39)10-67-38(31(61)23(53)16(3-45)73-38)9-66-37(8-50)30(60)22(52)15(2-44)72-37/h14-36,43-65H,1-13H2/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+/m1/s1
InChIKey
RUCFLBDDUFAPAQ-LYUODHIZSA-N

Computed Properties

Structural Parameters

Heavy atom count
78
Fraction Csp3
1
Rotatable bonds
25
H-bond acceptors
36
H-bond donors
23
Molar refractivity
231.92
TPSA
585.28

LogP / Solubility

WLOGP
-16.27
MLOGP
-14.2
XLogP3
-12.9
Consensus LogP
-14.46
Log S (ESOL)
4.91
Class (ESOL)
Highly soluble
Log S (Ali)
2.73
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.35
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)
-21.3

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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