[email protected]
CAS 21150-22-1 BETA-AMANITIN molecular structure lightbox
CAS RN: 21150-22-1

BETA-AMANITIN

Product Availability

Choose a grade to view its available package options.

2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250304 1mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250404 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS21150-22-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

21150-22-1 / 2-[(1R,4S,8R,10S,13S,16S,27R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid

Standard CAS: 21150-22-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
21150-22-1
Multi CAS
No
Molecular Formula
C39H53N9O15S
Molecular Weight
920.000000
Exact Mass
919.338183
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)O)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O
InChI
InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1
InChIKey
IEQCUEXVAPAFMQ-SXZCQOKQSA-N

Physical Properties

Physical Description
Solid; [Merck Index]
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
13
Molar refractivity
220.7
TPSA
375.09

LogP / Solubility

WLOGP
-5.32
MLOGP
-4.6
XLogP3
-3.8
Consensus LogP
-4.57
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.06
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)
-12.11

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

Customers Also Viewed

Get In Touch

Contact Us