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CAS 75747-23-8 Geldanamycin, 17-demethoxy-17-[[2-(1-pyrrolidinyl)ethyl]amino]- molecular structure lightbox
CAS RN: 75747-23-8

Geldanamycin, 17-demethoxy-17-[[2-(1-pyrrolidinyl)ethyl]amino]-

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250804 10mg In stock Shanghai Inquiry
Batchno.20260412 25mg In stock Shanghai Inquiry
Batchno.20260524 50mg In stock Shanghai Inquiry
Batchno.20250815 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS75747-23-8
  • Purity/Analytical Methods: >99.0%
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75747-23-8 / [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(2-pyrrolidin-1-ylethylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

Standard CAS: 75747-23-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
75747-23-8
Multi CAS
Yes
Molecular Formula
C34H50N4O8
Molecular Weight
642.800000
Exact Mass
642.362865
InChI
InChI=1S/C34H50N4O8/c1-20-16-24-29(36-12-15-38-13-7-8-14-38)26(39)19-25(31(24)41)37-33(42)21(2)10-9-11-27(44-5)32(46-34(35)43)23(4)18-22(3)30(40)28(17-20)45-6/h9-11,18-20,22,27-28,30,32,36,40H,7-8,12-17H2,1-6H3,(H2,35,43)(H,37,42)/b11-9-,21-10+,23-18+/t20-,22+,27+,28+,30-,32+/m1/s1
InChIKey
MNMYYWFEPBLDKF-JEVRCCDFSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
4
Molar refractivity
173.22
TPSA
169.52

LogP / Solubility

WLOGP
2.45
MLOGP
2.21
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
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)
-4.9

Drug-likeness / Medicinal Chemistry

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

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