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CAS 1422359-85-0 FUMONISIN B3 molecular structure lightbox
CAS RN: 1422359-85-0

FUMONISIN B3

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Batchno.20250123 1mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1422359-85-0
  • Purity/Analytical Methods: >99.0%
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1422359-85-0 / (2R)-2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

Standard CAS: 1422359-85-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1422359-85-0
Multi CAS
No
Molecular Formula
C34H59NO14
Molecular Weight
705.800000
Exact Mass
705.393556
SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1
InChIKey
CPCRJSQNWHCGOP-STOIETHLSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.82
Rotatable bonds
29
H-bond acceptors
11
H-bond donors
7
Molar refractivity
176.2
TPSA
268.28

LogP / Solubility

WLOGP
3.59
MLOGP
3.22
XLogP3
0.8
Consensus LogP
2.54
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.47

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral] H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H310 (50%): Fatal in contact with skin [Danger Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P203, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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