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CAS 205440-22-8 Taxezopidine G molecular structure lightbox
CAS RN: 205440-22-8

Taxezopidine G

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260220 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS205440-22-8
  • Purity/Analytical Methods: >99.0%
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205440-22-8 / [(1R,2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

Standard CAS: 205440-22-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205440-22-8
Multi CAS
No
Molecular Formula
C35H44O9
Molecular Weight
608.700000
Exact Mass
608.298533
SMILES
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)29(19)31(40)25-18-27(41-21(3)36)20(2)30(34(25,6)7)32(42-22(4)37)33(35)43-23(5)38/h9-15,25-27,29,31-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,29-,31+,32+,33-,35+/m0/s1
InChIKey
NQINDQGQJLIYFL-PBRGCZQGSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
1
Molar refractivity
162.58
TPSA
125.43

LogP / Solubility

WLOGP
5.12
MLOGP
4.55
XLogP3
4.1
Consensus LogP
4.59
Log S (ESOL)
-6.54
Class (ESOL)
Insoluble
Log S (Ali)
-8.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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