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CAS 59165-34-3 gardimycin molecular structure lightbox
CAS RN: 59165-34-3

gardimycin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250416 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS59165-34-3
  • Purity/Analytical Methods: >99.0%
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59165-34-3 / (1R,4S,5S,8S,11S,12S,15R,21S,22S,25R,28S,33S,36S,41S,44S)-11-[[(3R,6S,9S,15R,18S)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-bis[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-propan-2-yl-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid

Standard CAS: 59165-34-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59165-34-3
Multi CAS
Yes
Molecular Formula
C81H124N20O24S4
Molecular Weight
1890.200000
Exact Mass
1888.798020
InChI
InChI=1S/C81H132N20O23/c1-20-40(12)63(79(121)89-45(17)67(109)86-44(16)68(110)90-47(19)81(123)124)101-78(120)62(39(10)11)99-72(114)50(22-3)91-58(103)34-84-66(108)43(15)87-76(118)57(36-102)92-59(104)35-85-70(112)56(32-48-33-83-53-28-26-25-27-49(48)53)97-77(119)61(38(8)9)98-69(111)46(18)88-71(113)51(23-4)93-74(116)54(29-30-60(105)106)95-80(122)64(41(13)21-2)100-73(115)52(24-5)94-75(117)55(31-37(6)7)96-65(107)42(14)82/h25-28,33,37-47,50-52,54-57,61-64,83,102H,20-24,29-32,34-36,82H2,1-19H3,(H,84,108)(H,85,112)(H,86,109)(H,87,118)(H,88,113)(H,89,121)(H,90,110)(H,91,103)(H,92,104)(H,93,116)(H,94,117)(H,95,122)(H,96,107)(H,97,119)(H,98,111)(H,99,114)(H,100,115)(H,101,120)(H,105,106)(H,123,124)/t40-,41-,42+,43+,44-,45+,46+,47+,50+,51+,52+,54+,55-,56+,57+,61-,62-,63-,64-/m0/s1
InChIKey
LAWKVNVCUPIOMG-HWWYPGLISA-N

Computed Properties

Structural Parameters

Heavy atom count
129
Aromatic heavy atom count
9
Fraction Csp3
0.65
Rotatable bonds
17
H-bond acceptors
26
H-bond donors
23
Molar refractivity
475.83
TPSA
677.51

LogP / Solubility

WLOGP
-6.39
MLOGP
-5.42
XLogP3
-3.4
Consensus LogP
-5.07
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-10.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.68
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)
-18.79

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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