[email protected]
CAS 1312716-26-9 Scutebarbatine X molecular structure lightbox
CAS RN: 1312716-26-9

Scutebarbatine X

Product Availability

Choose a grade to view its available package options.

2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250507 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 5mg Out of stock Inquiry
  • Product code: starshine_CAS1312716-26-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1312716-26-9 / [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

Standard CAS: 1312716-26-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1312716-26-9
Multi CAS
No
Molecular Formula
C34H38N2O10
Molecular Weight
634.700000
Exact Mass
634.252645
SMILES
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)C
InChI
InChI=1S/C34H38N2O10/c1-19-9-6-12-24-32(19,3)27(45-29(39)21-10-7-13-35-16-21)28(46-30(40)22-11-8-14-36-17-22)34(5,42)33(24,4)25(44-20(2)37)15-23-18-43-31(41)26(23)38/h7-11,13-14,16-17,24-25,27-28,38,42H,6,12,15,18H2,1-5H3/t24-,25-,27-,28-,32-,33-,34-/m0/s1
InChIKey
LOVZWLNTNWLURP-NCDJTCFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
2
Molar refractivity
160.98
TPSA
171.44

LogP / Solubility

WLOGP
4.05
MLOGP
3.62
XLogP3
3.1
Consensus LogP
3.59
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

Customers Also Viewed

Get In Touch

Contact Us