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CAS 120138-50-3 Quinupristin molecular structure lightbox
CAS RN: 120138-50-3

Quinupristin

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Batchno.20250623 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS120138-50-3
  • Purity/Analytical Methods: >99.0%
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120138-50-3 / N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]sulfanylmethyl]-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

C53H67N9O10S | HMS5087H12 | AQ27396

Standard CAS: 120138-50-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
120138-50-3
Multi CAS
Yes
Molecular Formula
C53H67N9O10S
Molecular Weight
1022.200000
Exact Mass
1021.473161
SMILES
CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3C[C@H](C(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CS[C@@H]6CN7CCC6CC7)CC8=CC=C(C=C8)N(C)C)C
InChI
InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43-,44+,45+/m1/s1
InChIKey
WTHRRGMBUAHGNI-LCYNINFDSA-N
Synonyms
C53H67N9O10S HMS5087H12 AQ27396 NCGC00181778-01 NS00010042

Physical Properties

Melting Point
approximately 200 °C
Appearance
White to slightly yellow powder White crystals in combination with methanol
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
18
Fraction Csp3
0.53
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
4
Molar refractivity
272.05
TPSA
231.2

LogP / Solubility

WLOGP
2.32
MLOGP
2.14
XLogP3
4.2
Consensus LogP
2.89
Log S (ESOL)
-7.16
Class (ESOL)
Insoluble
Log S (Ali)
-9.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.43
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
No
Log Kp (skin permeation)
-7.31

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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