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CAS 104872-28-8 [2S-[2α(R*),3β]]-N-ForMyl- molecular structure lightbox
CAS RN: 104872-28-8

[2S-[2α(R*),3β]]-N-ForMyl-

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Batchno.20260218 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS104872-28-8
  • Purity/Analytical Methods: >99.0%
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104872-28-8 / [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2R)-2-formamido-4-methylpentanoate

1-(3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 2-formamido-4-methylpentanoate | RefChem:1054188 | (S,S,R,R)-Orlistat

Standard CAS: 104872-28-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104872-28-8
Multi CAS
Yes
Molecular Formula
C29H53NO5
Molecular Weight
495.700000
Exact Mass
495.392374
SMILES
CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@@H](CC(C)C)NC=O
InChI
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26+,27-/m0/s1
InChIKey
AHLBNYSZXLDEJQ-NFGXINMFSA-N
Synonyms
1-(3-hexyl-4-oxooxetan-2-yl)tridecan-2-yl 2-formamido-4-methylpentanoate RefChem:1054188 (S,S,R,R)-Orlistat (S,R,R,R)-Orlistat Orlistat Powder

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.9
Rotatable bonds
23
H-bond acceptors
5
H-bond donors
1
Molar refractivity
140.91
TPSA
81.7

LogP / Solubility

WLOGP
6.88
MLOGP
6.09
XLogP3
10
Consensus LogP
7.66
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.35
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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