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CAS 110935-75-6 DP5 molecular structure lightbox
CAS RN: 110935-75-6

DP5

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  • Product code: starshine_CAS110935-75-6
  • Purity/Analytical Methods: >99.0%
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110935-75-6 / (4S,5R)-5-acetamido-2-[(1S,2R)-1-[(3R,4S)-3-acetamido-6-[(1S,2R)-1-[(3R,4S)-3-acetamido-6-[(1S,2R)-1-[(3R,4S)-3-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-8-carboxy-1,3,4,6-tetrahydroxy-8-oxooctan-2-yl]oxy-6-carboxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-6-carboxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-6-carboxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

N-Acetylneuraminic Acid Pentamer alpha(2-8) | SCHEMBL31420464 | MFCD00216813

Standard CAS: 110935-75-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110935-75-6
Multi CAS
Yes
Molecular Formula
C55H87N5O41
Molecular Weight
1474.300000
Exact Mass
1473.487647
SMILES
CC(=O)N[C@@H]1[C@H](CC(OC1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H](CO)[C@H](C2[C@@H]([C@H](CC(O2)(C(=O)O)O[C@H](CO)[C@H](C3[C@@H]([C@H](CC(O3)(C(=O)O)O[C@H](CO)[C@H](C4[C@@H]([C@H](CC(O4)(C(=O)O)O[C@H](CO)[C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O
InChI
InChI=1S/C55H87N5O41/c1-16(66)56-32(21(71)6-22(72)47(84)85)42(83)38(79)28(12-62)94-52(48(86)87)8-24(74)34(58-18(3)68)44(99-52)40(81)30(14-64)96-54(50(90)91)10-26(76)36(60-20(5)70)46(101-54)41(82)31(15-65)97-55(51(92)93)9-25(75)35(59-19(4)69)45(100-55)39(80)29(13-63)95-53(49(88)89)7-23(73)33(57-17(2)67)43(98-53)37(78)27(77)11-61/h21,23-46,61-65,71,73-83H,6-15H2,1-5H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/t21-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43?,44?,45?,46?,52?,53?,54?,55?/m0/s1
InChIKey
IANAKXYVEIHDFV-JLSNPXASSA-N
Synonyms
N-Acetylneuraminic Acid Pentamer alpha(2-8) SCHEMBL31420464 MFCD00216813

Computed Properties

Structural Parameters

Heavy atom count
101
Fraction Csp3
0.8
Rotatable bonds
37
H-bond acceptors
36
H-bond donors
27
Molar refractivity
311.71
TPSA
766.82

LogP / Solubility

WLOGP
-15.33
MLOGP
-13.34
XLogP3
-14.1
Consensus LogP
-14.26
Log S (ESOL)
3.12
Class (ESOL)
Highly soluble
Log S (Ali)
-0.58
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.96
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)
-22.6

Drug-likeness / Medicinal Chemistry

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

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