[email protected]
CAS 1399-49-1 [(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-hydroxy-1a-[(cinnamoyloxy)methyl]oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside molecular structure lightbox
CAS RN: 1399-49-1

[(1aS)-1a,1bα,2,5aα,6,6aβ-Hexahydro-6α-hydroxy-1a-[(cinnamoyloxy)methyl]oxireno[4,5]cyclopenta[1,2-c]pyran-2α-yl]β-D-glucopyranoside

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260604 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1399-49-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1399-49-1 / [(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-phenylprop-2-enoate

Standard CAS: 1399-49-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1399-49-1
Multi CAS
No
Molecular Formula
C24H28O11
Molecular Weight
492.500000
Exact Mass
492.163162
SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H]([C@@H]2O3)O
InChI
InChI=1S/C24H28O11/c25-10-14-18(28)19(29)20(30)23(33-14)34-22-16-13(8-9-31-22)17(27)21-24(16,35-21)11-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey
SCIGYBYAZUFDLA-LUVHZPKESA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
5
Molar refractivity
115.89
TPSA
167.67

LogP / Solubility

WLOGP
-1.33
MLOGP
-1.13
XLogP3
-0.6
Consensus LogP
-1.02
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.67

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
9

Customers Also Viewed

Get In Touch

Contact Us