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CAS 80035-36-5 Benzyl 2-Deoxy-2-phthalimido-3,6-di-O-benzyl–D-glucopyranoside molecular structure lightbox
CAS RN: 80035-36-5

Benzyl 2-Deoxy-2-phthalimido-3,6-di-O-benzyl–D-glucopyranoside

  • Product code: SSC-189039
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 80035-36-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

80035-36-5 / 2-[(2R,3R,4R,5S,6R)-5-hydroxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

Standard CAS: 80035-36-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80035-36-5
Multi CAS
Yes
Molecular Formula
C35H33NO7
Molecular Weight
579.600000
Exact Mass
579.225702
InChI
InChI=1S/C35H33NO7/c37-31-29(23-40-20-24-12-4-1-5-13-24)43-35(42-22-26-16-8-3-9-17-26)30(32(31)41-21-25-14-6-2-7-15-25)36-33(38)27-18-10-11-19-28(27)34(36)39/h1-19,29-32,35,37H,20-23H2/t29?,30?,31-,32-,35-/m1/s1
InChIKey
RXHWITVEJRNKIS-URFFWBCKSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
1
Molar refractivity
157.75
TPSA
94.53

LogP / Solubility

WLOGP
4.76
MLOGP
4.23
XLogP3
4.3
Consensus LogP
4.43
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.7
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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