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CAS 153229-31-3 Taxayunnansin A molecular structure lightbox
CAS RN: 153229-31-3

Taxayunnansin A

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Batchno.20260418 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS153229-31-3
  • Purity/Analytical Methods: >99.0%
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153229-31-3 / [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate

Standard CAS: 153229-31-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153229-31-3
Multi CAS
No
Molecular Formula
C35H44O13
Molecular Weight
672.700000
Exact Mass
672.278191
SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C35H44O13/c1-17-23(40)15-34(32(6,7)42)26(17)27(47-31(41)22-12-10-9-11-13-22)29(45-19(3)37)33(8)24(44-18(2)36)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1
InChIKey
IKDVXNASCSGIHM-SZBOGCPYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
2
Molar refractivity
164.81
TPSA
181.19

LogP / Solubility

WLOGP
2.59
MLOGP
2.33
XLogP3
1.4
Consensus LogP
2.11
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-4.99

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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