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CAS 115457-83-5 HECAMEG molecular structure lightbox
CAS RN: 115457-83-5

HECAMEG

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Batchno.20260521 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS115457-83-5
  • Purity/Analytical Methods: >99.0%
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115457-83-5 / [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl N-heptylcarbamate

Hecameg | 6-O-(N-Heptylcarbamoyl)methylglucoside | alpha-D-Glucopyranoside, methyl, 6-(heptylcarbamate)

Standard CAS: 115457-83-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115457-83-5
Multi CAS
Yes
Molecular Formula
C15H29NO7
Molecular Weight
335.390000
Exact Mass
335.194402
SMILES
CCCCCCCNC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)O)O
InChI
InChI=1S/C15H29NO7/c1-3-4-5-6-7-8-16-15(20)22-9-10-11(17)12(18)13(19)14(21-2)23-10/h10-14,17-19H,3-9H2,1-2H3,(H,16,20)/t10-,11-,12+,13-,14+/m1/s1
InChIKey
XPIVOYOQXKNYHA-RGDJUOJXSA-N
Synonyms
Hecameg 6-O-(N-Heptylcarbamoyl)methylglucoside alpha-D-Glucopyranoside, methyl, 6-(heptylcarbamate) 72L66T594H 6-O-(N-Heptylcarbamoyl)methyl-alpha-D-glucopyranoside

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.93
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
4
Molar refractivity
81.8
TPSA
117.48

LogP / Solubility

WLOGP
0.14
MLOGP
0.14
XLogP3
0.7
Consensus LogP
0.33
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-4.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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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