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CAS 110764-09-5 Acetyl Perisesaccharide C molecular structure lightbox
CAS RN: 110764-09-5

Acetyl Perisesaccharide C

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  • Product code: starshine_CAS110764-09-5
  • Purity/Analytical Methods: >99.0%
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110764-09-5 / [(2S,3R,4S,5S,6R)-5-hydroxy-4-methoxy-2-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-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-2-methyloxan-3-yl]oxy-6-methyloxan-3-yl] acetate

Acetyl Perisesaccharide C | [(2S,3R,4S,5S,6R)-5-hydroxy-4-methoxy-2-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-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-2-methyloxan-3-yl]oxy-6-methyloxan-3-yl] acetate | orb1684789

Standard CAS: 110764-09-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110764-09-5
Multi CAS
Yes
Molecular Formula
C37H62O18
Molecular Weight
794.900000
Exact Mass
794.393615
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]3OC)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/C37H62O18/c1-16-30(40)35(45-11)36(51-21(6)38)37(50-16)55-34-20(5)49-29(15-25(34)44-10)54-33-19(4)48-28(14-24(33)43-9)53-32-18(3)47-27(13-23(32)42-8)52-31-17(2)46-26(39)12-22(31)41-7/h16-20,22-25,27-37,40H,12-15H2,1-11H3/t16-,17-,18-,19-,20-,22-,23+,24+,25+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36-,37+/m1/s1
InChIKey
XIRFSYHTNJWUET-UJEHNDPWSA-N
Synonyms
Acetyl Perisesaccharide C [(2S,3R,4S,5S,6R)-5-hydroxy-4-methoxy-2-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-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-2-methyloxan-3-yl]oxy-6-methyloxan-3-yl] acetate orb1684789 HY-N4222 C37H62O18

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.95
Rotatable bonds
14
H-bond acceptors
18
H-bond donors
1
Molar refractivity
186.4
TPSA
192.82

LogP / Solubility

WLOGP
1.38
MLOGP
1.29
XLogP3
0.8
Consensus LogP
1.16
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
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)
-6.59

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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