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CAS 220932-65-0 13-O-Cinnamoylbaccatin III molecular structure lightbox
CAS RN: 220932-65-0

13-O-Cinnamoylbaccatin III

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS220932-65-0
  • Purity/Analytical Methods: >99.0%
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220932-65-0 / [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 220932-65-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220932-65-0
Multi CAS
No
Molecular Formula
C40H44O12
Molecular Weight
716.800000
Exact Mass
716.283277
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C40H44O12/c1-22-27(50-30(44)18-17-25-13-9-7-10-14-25)20-40(47)35(51-36(46)26-15-11-8-12-16-26)33-38(6,28(43)19-29-39(33,21-48-29)52-24(3)42)34(45)32(49-23(2)41)31(22)37(40,4)5/h7-18,27-29,32-33,35,43,47H,19-21H2,1-6H3/b18-17+/t27-,28-,29+,32+,33-,35-,38+,39-,40+/m0/s1
InChIKey
PPZXDJGRIUOJEB-ODILUHENSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
12
H-bond donors
2
Molar refractivity
184.07
TPSA
171.96

LogP / Solubility

WLOGP
3.92
MLOGP
3.51
XLogP3
3.9
Consensus LogP
3.78
Log S (ESOL)
-6.46
Class (ESOL)
Insoluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.31

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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