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CAS 110611-91-1 4-(((2R,3S,4R,5R,6R)-6-(Benzyloxy)-3-((diphenoxyphosphoryl)oxy)-4-(tetradecanoyloxy)-5-((S)-3-(tetradecanoyloxy)tetradecanaMido)tetrahydro-2H-pyran-2-yl)Methoxy)-4-oxobutanoic acid molecular structure lightbox
CAS RN: 110611-91-1

4-(((2R,3S,4R,5R,6R)-6-(Benzyloxy)-3-((diphenoxyphosphoryl)oxy)-4-(tetradecanoyloxy)-5-((S)-3-(tetradecanoyloxy)tetradecanaMido)tetrahydro-2H-pyran-2-yl)Methoxy)-4-oxobutanoic acid

Product Availability

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251206 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Hebei 30 business days Inquiry
  • Product code: starshine_CAS110611-91-1
  • Purity/Analytical Methods: >99.0%
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110611-91-1 / tert-butyl 4-bromobutanoate

4-(((2R,3S,4R,5R,6R)-6-(Benzyloxy)-3-((diphenoxyphosphoryl)oxy)-4-(tetradecanoyloxy)-5-((S)-3-(tetradecanoyloxy)tetradecanamido)tetrahydro-2H-pyran-2-yl)methoxy)-4-oxobutanoic acid | C71H110NO15P | |_-D-Glucopyranoside, phenylmethyl 2-deoxy-2-[[1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]amino]-, 4-(diphenyl phosphate) 6-(hydrogen butanedioate) 3-tetradecanoate, (S)- (9CI)

Standard CAS: 110611-91-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
110611-91-1
Multi CAS
Yes
Molecular Formula
C8H15BrO2
Molecular Weight
223.110000
Exact Mass
222.025540
SMILES
CC(C)(C)OC(=O)CCCBr
InChI
InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
InChIKey
HJEZRYIJNHAIGY-UHFFFAOYSA-N
Synonyms
4-(((2R,3S,4R,5R,6R)-6-(Benzyloxy)-3-((diphenoxyphosphoryl)oxy)-4-(tetradecanoyloxy)-5-((S)-3-(tetradecanoyloxy)tetradecanamido)tetrahydro-2H-pyran-2-yl)methoxy)-4-oxobutanoic acid C71H110NO15P |_-D-Glucopyranoside, phenylmethyl 2-deoxy-2-[[1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]amino]-, 4-(diphenyl phosphate) 6-(hydrogen butanedioate) 3-tetradecanoate, (S)- (9CI) 4-(((2R,3S,4R,5R,6R)-6-(Benzyloxy)-3-((diphenoxyphosphoryl)oxy)-4-(tetradecanoyloxy)-5-((S)-3-(tetradecanoyloxy)tetradecanamido)tetrahydro-2H-pyran-2-yl)methoxy)-4-oxobutanoicacid 4-[[(2R,3S,4R,5R,6R)-3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-oxobutanoic acid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
48.87
TPSA
26.3

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.2
Consensus LogP
2.3
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger Warning
GHS Hazard Statements
H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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