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CAS 220935-39-7 13-O-Deacetyltaxumairol Z molecular structure lightbox
CAS RN: 220935-39-7

13-O-Deacetyltaxumairol Z

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260222 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS220935-39-7
  • Purity/Analytical Methods: >99.0%
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220935-39-7 / [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-16-acetyloxy-10-(acetyloxymethyl)-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6-methyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate

Standard CAS: 220935-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220935-39-7
Multi CAS
No
Molecular Formula
C31H40O12
Molecular Weight
604.600000
Exact Mass
604.251977
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)C5=CC=CC=C5)(CO4)OC(=O)C)O)COC(=O)C)O)O
InChI
InChI=1S/C31H40O12/c1-15-19(34)12-30(28(4,5)39)22(15)23(36)25(37)29(13-40-16(2)32)20(35)11-21-31(14-41-21,43-17(3)33)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31-/m0/s1
InChIKey
IZPGQOGNFFVNFT-LPRGFTSCSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
5
Molar refractivity
147.13
TPSA
189.28

LogP / Solubility

WLOGP
0.42
MLOGP
0.42
XLogP3
-1
Consensus LogP
-0.05
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-6.11

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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