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CAS 10094-58-3 STACHYOSE TETRAHYDRATE molecular structure lightbox
CAS RN: 10094-58-3

STACHYOSE TETRAHYDRATE

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  • Product code: starshine_CAS10094-58-3
  • Purity/Analytical Methods: >99.0%
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10094-58-3 / (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate

Stachyose (tetrahydrate) | Stachyose hydrate(1:x) | (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;tetrahydrate

Standard CAS: 10094-58-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10094-58-3
Multi CAS
Yes
Molecular Formula
C24H44O22
Molecular Weight
684.600000
Exact Mass
684.232423
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O
InChI
InChI=1S/C24H42O21.H2O/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24;/h6-23,25-38H,1-5H2;1H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+;/m1./s1
InChIKey
YDBMRUQRXAFOAH-KTDNCYJLSA-N
Synonyms
Stachyose (tetrahydrate) Stachyose hydrate(1:x) (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;tetrahydrate SCHEMBL32920 orb1305128

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
21
H-bond donors
14
Molar refractivity
137.52
TPSA
379.33

LogP / Solubility

WLOGP
-10.57
MLOGP
-9.25
XLogP3
-10.57
Consensus LogP
-10.13
Log S (ESOL)
3.3
Class (ESOL)
Highly soluble
Log S (Ali)
2.46
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.34
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)
-14.4

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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