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CAS 15500-65-9 PancuroniuM BroMide Related CoMpound A molecular structure lightbox
CAS RN: 15500-65-9

PancuroniuM BroMide Related CoMpound A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260404 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS15500-65-9
  • Purity/Analytical Methods: >99.0%
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15500-65-9 / (2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol dibromide

Standard CAS: 15500-65-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15500-65-9
Multi CAS
No
Molecular Formula
C31H56Br2N2O2
Molecular Weight
648.600000
Exact Mass
648.268800
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)[N+]4(CCCCC4)C)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)[N+]6(CCCCC6)C)C.[Br-].[Br-]
InChI
InChI=1S/C31H56N2O2.2BrH/c1-30-14-13-24-23(25(30)20-26(29(30)35)32(3)15-7-5-8-16-32)12-11-22-19-28(34)27(21-31(22,24)2)33(4)17-9-6-10-18-33;;/h22-29,34-35H,5-21H2,1-4H3;2*1H/q+2;;/p-2/t22-,23+,24-,25-,26-,27-,28-,29-,30-,31-;;/m0../s1
InChIKey
RKUFZQXWVPBFDX-LKRYSLHCSA-L

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
141.62
TPSA
40.46

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.85
XLogP3
-1.02
Consensus LogP
-0.96
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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