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CAS 144765-80-0 Brachyside heptaacetate molecular structure lightbox
CAS RN: 144765-80-0

Brachyside heptaacetate

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  • Product code: starshine_CAS144765-80-0
  • Purity/Analytical Methods: >99.0%
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144765-80-0 / [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

Standard CAS: 144765-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144765-80-0
Multi CAS
No
Molecular Formula
C45H54O22
Molecular Weight
946.900000
Exact Mass
946.310673
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)OC)OC)COC(=O)C)OC(=O)/C=C/C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C45H54O22/c1-22-38(61-26(5)49)40(62-27(6)50)43(64-29(8)52)45(58-22)67-41-39(66-37(53)16-13-30-12-15-33(59-24(3)47)35(20-30)60-25(4)48)36(21-57-23(2)46)65-44(42(41)63-28(7)51)56-18-17-31-11-14-32(54-9)34(19-31)55-10/h11-16,19-20,22,36,38-45H,17-18,21H2,1-10H3/b16-13+/t22-,36+,38-,39+,40+,41-,42+,43+,44+,45-/m0/s1
InChIKey
MSJUZWZZISHWKL-INWJFIRYSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
19
H-bond acceptors
22
Molar refractivity
223.89
TPSA
265.78

LogP / Solubility

WLOGP
2.88
MLOGP
2.63
XLogP3
3.2
Consensus LogP
2.9
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-9.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.45

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
9.5

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