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CAS 22862-63-1 neoantimycin molecular structure lightbox
CAS RN: 22862-63-1

neoantimycin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS22862-63-1
  • Purity/Analytical Methods: >99.0%
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22862-63-1 / N-(15-benzyl-10-butan-2-yl-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3-propan-2-yl-1,4,8,11-tetraoxacyclopentadec-6-yl)-3-formamido-2-hydroxybenzamide

Standard CAS: 22862-63-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22862-63-1
Multi CAS
No
Molecular Formula
C36H46N2O12
Molecular Weight
698.800000
Exact Mass
698.305075
SMILES
CCC(C)C1C(=O)OC(C(C(=O)OC(C(=O)OC(C(C(C(=O)O1)(C)C)O)CC2=CC=CC=C2)C(C)C)NC(=O)C3=C(C(=CC=C3)NC=O)O)C
InChI
InChI=1S/C36H46N2O12/c1-8-20(4)29-34(45)47-21(5)26(38-31(42)23-15-12-16-24(27(23)40)37-18-39)32(43)49-28(19(2)3)33(44)48-25(17-22-13-10-9-11-14-22)30(41)36(6,7)35(46)50-29/h9-16,18-21,25-26,28-30,40-41H,8,17H2,1-7H3,(H,37,39)(H,38,42)/t20-,21-,25+,26-,28-,29-,30-/m0/s1
InChIKey
JIJATTFJYJZEBT-MDDNAQDNSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
4
Molar refractivity
178.47
TPSA
203.86

LogP / Solubility

WLOGP
3.07
MLOGP
2.76
XLogP3
5.8
Consensus LogP
3.88
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.8

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
9

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