[email protected]
CAS 18457-45-9 7-Deacetoxytaxinine J molecular structure lightbox
CAS RN: 18457-45-9

7-Deacetoxytaxinine J

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250817 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS18457-45-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

18457-45-9 / [(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

Standard CAS: 18457-45-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18457-45-9
Multi CAS
No
Molecular Formula
C37H46O10
Molecular Weight
650.800000
Exact Mass
650.309098
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)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C37H46O10/c1-20-28(47-30(42)16-15-26-13-11-10-12-14-26)17-18-37(9)32(20)33(44-23(4)39)27-19-29(43-22(3)38)21(2)31(36(27,7)8)34(45-24(5)40)35(37)46-25(6)41/h10-16,27-29,32-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29-,32-,33+,34+,35-,37+/m0/s1
InChIKey
XBKVZMYBDASNNM-PXJXHGSXSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
10
Molar refractivity
172.13
TPSA
131.5

LogP / Solubility

WLOGP
5.69
MLOGP
5.06
XLogP3
4.7
Consensus LogP
5.15
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
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)
-2.65

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

Customers Also Viewed

Get In Touch

Contact Us