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CAS 1095261-93-0 Perisesaccharide B molecular structure lightbox
CAS RN: 1095261-93-0

Perisesaccharide B

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  • Product code: starshine_CAS1095261-93-0
  • Purity/Analytical Methods: >99.0%
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1095261-93-0 / [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate

Perisesaccharide B | PerisesaccharideB | [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate

Standard CAS: 1095261-93-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1095261-93-0
Multi CAS
Yes
Molecular Formula
C36H60O18
Molecular Weight
780.800000
Exact Mass
780.377965
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5[C@H](OC(=O)C[C@H]5OC)C)C)C)C)OC(=O)C)OC)O
InChI
InChI=1S/C36H60O18/c1-15-29(40)34(44-10)35(50-20(6)37)36(49-15)54-33-19(5)48-27(14-24(33)43-9)51-30-16(2)46-26(11-21(30)38)52-32-18(4)47-28(13-23(32)42-8)53-31-17(3)45-25(39)12-22(31)41-7/h15-19,21-24,26-36,38,40H,11-14H2,1-10H3/t15-,16-,17-,18-,19-,21-,22-,23+,24+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+/m1/s1
InChIKey
FIUKBOHZSAVHEV-UQWSCNRSSA-N
Synonyms
Perisesaccharide B PerisesaccharideB [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4R)-4-methoxy-2-methyl-6-oxooxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxan-3-yl] acetate Perisaccharide A orb1684325

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.94
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
2
Molar refractivity
181.61
TPSA
203.82

LogP / Solubility

WLOGP
0.73
MLOGP
0.71
XLogP3
0.3
Consensus LogP
0.58
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.97

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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