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CAS 77174-08-4 (3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-(benzyloxymethyl)piperidin-2-one molecular structure lightbox
CAS RN: 77174-08-4

(3R,4S,5R,6R)-3,4,5-tris(benzyloxy)-6-(benzyloxymethyl)piperidin-2-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250323 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS77174-08-4
  • Purity/Analytical Methods: >99.0%
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77174-08-4 / (3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one

Standard CAS: 77174-08-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77174-08-4
Multi CAS
Yes
Molecular Formula
C34H35NO5
Molecular Weight
537.600000
Exact Mass
537.251523
InChI
InChI=1S/C34H35NO5/c36-34-33(40-24-29-19-11-4-12-20-29)32(39-23-28-17-9-3-10-18-28)31(38-22-27-15-7-2-8-16-27)30(35-34)25-37-21-26-13-5-1-6-14-26/h1-20,30-33H,21-25H2,(H,35,36)/t30-,31-,32+,33-/m1/s1
InChIKey
ZXLUBBNCEANTCA-NXVJRICRSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
1
Molar refractivity
153.09
TPSA
66.02

LogP / Solubility

WLOGP
5.46
MLOGP
4.84
XLogP3
5
Consensus LogP
5.1
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
7

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