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CAS 219783-77-4 Paclitaxel IMpurity O molecular structure lightbox
CAS RN: 219783-77-4

Paclitaxel IMpurity O

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Batchno.20250413 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS219783-77-4
  • Purity/Analytical Methods: >99.0%
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219783-77-4 / [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 219783-77-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219783-77-4
Multi CAS
No
Molecular Formula
C49H53NO14
Molecular Weight
879.900000
Exact Mass
879.346605
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@@H]([C@H](C5=CC=CC=C5)NC(=O)/C=C/C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C49H53NO14/c1-27-33(62-45(58)39(55)38(31-18-12-8-13-19-31)50-36(54)23-22-30-16-10-7-11-17-30)25-49(59)43(63-44(57)32-20-14-9-15-21-32)41-47(6,34(53)24-35-48(41,26-60-35)64-29(3)52)42(56)40(61-28(2)51)37(27)46(49,4)5/h7-23,33-35,38-41,43,53,55,59H,24-26H2,1-6H3,(H,50,54)/b23-22+/t33-,34-,35+,38-,39+,40+,41-,43-,47+,48-,49+/m0/s1
InChIKey
SESDEFPIFUOEIX-UFWAFWIVSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
4
Molar refractivity
227.4
TPSA
221.29

LogP / Solubility

WLOGP
4.14
MLOGP
3.72
XLogP3
2.9
Consensus LogP
3.59
Log S (ESOL)
-7.38
Class (ESOL)
Insoluble
Log S (Ali)
-9.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.15

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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