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CAS 199796-52-6 DHA-paclitaxel molecular structure lightbox
CAS RN: 199796-52-6

DHA-paclitaxel

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Batchno.20260604 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS199796-52-6
  • Purity/Analytical Methods: >99.0%
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199796-52-6 / [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 199796-52-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199796-52-6
Multi CAS
No
Molecular Formula
C69H81NO15
Molecular Weight
1164.400000
Exact Mass
1163.560621
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]([C@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2)C(=O)O[C@H]3C[C@]4([C@H]([C@H]5[C@@]([C@H](C[C@@H]6[C@]5(CO6)OC(=O)C)O)(C(=O)[C@@H](C(=C3C)C4(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O
InChI
InChI=1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,52-54,57-60,62,73,79H,8,11,14,17,20,23,35,42-45H2,1-7H3,(H,70,76)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t52-,53-,54+,57-,58+,59+,60-,62-,67+,68-,69+/m0/s1
InChIKey
LRCZQSDQZJBHAF-PUBGEWHCSA-N

Computed Properties

Structural Parameters

Heavy atom count
85
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
25
H-bond acceptors
15
H-bond donors
3
Molar refractivity
319.01
TPSA
227.36

LogP / Solubility

WLOGP
10.76
MLOGP
9.59
XLogP3
9.5
Consensus LogP
9.95
Log S (ESOL)
-12.35
Class (ESOL)
Insoluble
Log S (Ali)
-16.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.16
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)
-2.18

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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