[email protected]
CAS 182897-30-9 Iberiotoxin trifluoroacetate salt molecular structure lightbox
CAS RN: 182897-30-9

Iberiotoxin trifluoroacetate salt

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250729 100μg In stock Shanghai Inquiry
  • Product code: starshine_CAS182897-30-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

182897-30-9 / 5-amino-2-[[3-(4-hydroxyphenyl)-2-[[15,42,62,75,78-pentakis(4-aminobutyl)-24-benzyl-4,36-bis(3-carbamimidamidopropyl)-50-[[3-carboxy-2-[[2-[[3-carboxy-2-[[3-hydroxy-2-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-65-(2-carboxyethyl)-18,33-bis(carboxymethyl)-53,59,92-tris(hydroxymethyl)-89-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-84-(2-methylsulfanylethyl)-2,5,13,16,19,22,25,28,31,34,37,40,43,51,54,57,60,63,66,74,77,80,83,86,87,90,93,96-octacosaoxo-30,56,95-tri(propan-2-yl)-9,10,47,48,70,71-hexathia-3,6,14,17,20,23,26,29,32,35,38,41,44,52,55,58,61,64,67,73,76,79,82,85,88,91,94,97-octacosazatricyclo[43.27.14.1112,68]heptanonacontane-7-carbonyl]amino]propanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 182897-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182897-30-9
Multi CAS
No
Molecular Formula
C181H275F3N50O57S7
Molecular Weight
4345.000000
Exact Mass
4342.818780
SMILES
CC(C)CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)CO)C(C)C)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CCC(=O)N)C(=O)O)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCSC)CCCCN)CCCCN)CCC(=O)O)CCCCN)CO)C(C)C)CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C8CCC(=O)N8)CCCCN)CCCNC(=N)N)CC(=O)O)C(C)C)CC9=CC=CC=C9.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C179H274N50O55S7.C2HF3O2/c1-87(2)65-111-155(261)208-112(66-93-33-15-13-16-34-93)146(252)195-77-133(239)225-139(88(3)4)172(278)213-117(71-136(244)245)158(264)199-100(44-31-62-190-178(186)187)144(250)193-75-131(237)198-102(40-22-27-58-181)148(254)219-124-82-287-290-85-127(223-160(266)118(72-137(246)247)214-173(279)140(89(5)6)226-162(268)119(73-138(248)249)215-176(282)143(92(11)233)229-161(267)114(67-94-35-17-14-18-36-94)209-153(259)107-51-54-130(236)196-107)171(277)217-122(80-232)165(271)227-141(90(7)8)174(280)218-120(78-230)163(269)201-103(41-23-28-59-182)149(255)204-108(52-55-134(240)241)154(260)222-126-84-288-286-81-123(220-151(257)105(43-25-30-61-184)200-147(253)101(39-21-26-57-180)197-132(238)76-194-145(251)109(56-64-285-12)205-167(124)273)166(272)203-106(45-32-63-191-179(188)189)152(258)221-125(169(275)210-113(68-95-46-48-97(234)49-47-95)156(262)206-110(177(283)284)50-53-129(185)235)83-289-291-86-128(168(274)202-104(42-24-29-60-183)150(256)212-116(70-135(242)243)159(265)207-111)224-175(281)142(91(9)10)228-164(270)121(79-231)216-157(263)115(211-170(126)276)69-96-74-192-99-38-20-19-37-98(96)99;3-2(4,5)1(6)7/h13-20,33-38,46-49,74,87-92,100-128,139-143,192,230-234H,21-32,39-45,50-73,75-86,180-184H2,1-12H3,(H2,185,235)(H,193,250)(H,194,251)(H,195,252)(H,196,236)(H,197,238)(H,198,237)(H,199,264)(H,200,253)(H,201,269)(H,202,274)(H,203,272)(H,204,255)(H,205,273)(H,206,262)(H,207,265)(H,208,261)(H,209,259)(H,210,275)(H,211,276)(H,212,256)(H,213,278)(H,214,279)(H,215,282)(H,216,263)(H,217,277)(H,218,280)(H,219,254)(H,220,257)(H,221,258)(H,222,260)(H,223,266)(H,224,281)(H,225,239)(H,226,268)(H,227,271)(H,228,270)(H,229,267)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,283,284)(H4,186,187,190)(H4,188,189,191);(H,6,7)
InChIKey
ZDGJIMQFDSPUJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
298
Aromatic heavy atom count
27
Fraction Csp3
0.6
Rotatable bonds
80
H-bond acceptors
64
H-bond donors
62
Molar refractivity
1075.97
TPSA
1751.73

LogP / Solubility

WLOGP
-16.35
MLOGP
-13.89
XLogP3
-16.35
Consensus LogP
-15.53
Log S (ESOL)
-11.27
Class (ESOL)
Insoluble
Log S (Ali)
-23.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.94
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-40.83

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
10

Customers Also Viewed

Get In Touch

Contact Us