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CAS 1356841-89-8 FK-506-13C-d2 molecular structure lightbox
CAS RN: 1356841-89-8

FK-506-13C-d2

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Batchno.20250601 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1356841-89-8
  • Purity/Analytical Methods: >99.0%
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1356841-89-8 / (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-17-(3,3-dideuterio(313C)prop-2-enyl)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

Standard CAS: 1356841-89-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356841-89-8
Multi CAS
No
Molecular Formula
C44H69NO12
Molecular Weight
807.000000
Exact Mass
806.497885
SMILES
[2H][13C](=CC[C@@H]1/C=C(\C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)/C)[2H]
InChI
InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1/i1+1D2
InChIKey
QJJXYPPXXYFBGM-QNEHJXMKSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.77
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
3
Molar refractivity
212.59
TPSA
178.36

LogP / Solubility

WLOGP
4.64
MLOGP
4.15
XLogP3
2.7
Consensus LogP
3.83
Log S (ESOL)
-7.29
Class (ESOL)
Insoluble
Log S (Ali)
-9.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.58
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
Yes
Log Kp (skin permeation)
-4.33

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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