[email protected]
CAS 1108-68-5 Cinobufotalin molecular structure lightbox
CAS RN: 1108-68-5

Cinobufotalin

Product Availability

Choose a grade to view its available package options.

7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260218 100mg In stock Shanghai Inquiry
Batchno.20251107 10mg In stock Shanghai Inquiry
Batchno.20250123 1mg In stock Shanghai Inquiry
Batchno.20250624 250mg In stock Shanghai Inquiry
Batchno.20251224 25mg In stock Shanghai Inquiry
Batchno.20260326 50mg In stock Shanghai Inquiry
Batchno.20250818 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1108-68-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1108-68-5 / [(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

[(2S,4R,5R,6R,7R,11R,14S,16S)-14,16-Dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate | SCHEMBL21129736 | CHEBI:80806

Standard CAS: 1108-68-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1108-68-5
Multi CAS
Yes
Molecular Formula
C26H34O7
Molecular Weight
458.500000
Exact Mass
458.230453
SMILES
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6
InChI
InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
InChIKey
KBKUJJFDSHBPPA-ZNCGZLKOSA-N
Synonyms
[(2S,4R,5R,6R,7R,11R,14S,16S)-14,16-Dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate SCHEMBL21129736 CHEBI:80806 C16932 Q27149848

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
2
Molar refractivity
117.35
TPSA
109.5

LogP / Solubility

WLOGP
2.91
MLOGP
2.6
XLogP3
2.1
Consensus LogP
2.54
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us