CAS RN: 1623069-76-0
Baccatin X
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250801 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1623069-76-0
- Purity/Analytical Methods: >99.0%
1623069-76-0 / [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,12-diacetyloxy-1,2,9,11,15-pentahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl] benzoate
Basic Information
CAS
1623069-76-0
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@@](C2(C)C)([C@H]([C@@H]1O)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)O)C)O)OC(=O)C
InChI
InChI=1S/C31H40O12/c1-14-20-22(41-15(2)32)24(36)29(6)18(34)12-19-30(13-40-19,43-16(3)33)23(29)25(37)31(39,28(20,4)5)26(21(14)35)42-27(38)17-10-8-7-9-11-17/h7-11,18-19,21-26,34-37,39H,12-13H2,1-6H3/t18-,19+,21+,22+,23-,24-,25-,26-,29+,30-,31-/m0/s1
InChIKey
QVUHFXGOPHUGGG-GWGORWSESA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
12
H-bond donors
5
Molar refractivity
147.11
TPSA
189.28
LogP / Solubility
WLOGP
0.42
MLOGP
0.41
XLogP3
-0.4
Consensus LogP
0.14
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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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