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CAS 138234-58-9 Microcystin-WR molecular structure lightbox
CAS RN: 138234-58-9

Microcystin-WR

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2 package records0 with current stock2 grade groups
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Batchno.20250423 1ml Out of stock 5-7 business days Inquiry
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Batchno.20260524 25μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS138234-58-9
  • Purity/Analytical Methods: >99.0%
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138234-58-9 / (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

Standard CAS: 138234-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138234-58-9
Multi CAS
No
Molecular Formula
C54H73N11O12
Molecular Weight
1068.200000
Exact Mass
1067.544017
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CNC3=CC=CC=C32)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C54H73N11O12/c1-29(25-30(2)43(77-8)26-35-15-10-9-11-16-35)20-21-38-31(3)46(67)62-41(52(73)74)22-23-44(66)65(7)34(6)49(70)59-33(5)48(69)63-42(27-36-28-58-39-18-13-12-17-37(36)39)51(72)64-45(53(75)76)32(4)47(68)61-40(50(71)60-38)19-14-24-57-54(55)56/h9-13,15-18,20-21,25,28,30-33,38,40-43,45,58H,6,14,19,22-24,26-27H2,1-5,7-8H3,(H,59,70)(H,60,71)(H,61,68)(H,62,67)(H,63,69)(H,64,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,29-25+/t30-,31-,32-,33+,38-,40-,41+,42-,43-,45+/m0/s1
InChIKey
UGNOHFGJSOFQHC-ZISXDMAXSA-N

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
15
H-bond acceptors
11
H-bond donors
11
Molar refractivity
286.92
TPSA
358.93

LogP / Solubility

WLOGP
1.3
MLOGP
1.24
XLogP3
2.7
Consensus LogP
1.75
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-9.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.48
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
No
Log Kp (skin permeation)
-8.32

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

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