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CAS 256459-34-4 Dactylorhin A molecular structure lightbox
CAS RN: 256459-34-4

Dactylorhin A

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  • Product code: starshine_CAS256459-34-4
  • Purity/Analytical Methods: >99.0%
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256459-34-4 / bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate

Standard CAS: 256459-34-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
256459-34-4
Multi CAS
No
Molecular Formula
C40H56O22
Molecular Weight
888.900000
Exact Mass
888.326323
SMILES
CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1-2H3/t23-,24-,25-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,40-/m1/s1
InChIKey
QUCKZYFUROTIBC-HDQVGPIMSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
12
Fraction Csp3
0.65
Rotatable bonds
18
H-bond acceptors
22
H-bond donors
12
Molar refractivity
202.92
TPSA
350.74

LogP / Solubility

WLOGP
-4.18
MLOGP
-3.59
XLogP3
-2.1
Consensus LogP
-3.29
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.11

Drug-likeness / Medicinal Chemistry

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

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