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CAS 153083-53-5 Paclitaxel IMpurity F molecular structure lightbox
CAS RN: 153083-53-5

Paclitaxel IMpurity F

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Batchno.20260508 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS153083-53-5
  • Purity/Analytical Methods: >99.0%
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153083-53-5 / [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[hexanoyl(methyl)amino]-2-hydroxy-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: 153083-53-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
153083-53-5
Multi CAS
No
Molecular Formula
C47H59NO14
Molecular Weight
862.000000
Exact Mass
861.393556
SMILES
CCCCCC(=O)N(C)[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9-10,13,22-25H2,1-8H3/t31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1
InChIKey
LJTMOSWWGSCCPR-AMMYIWEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
14
H-bond donors
3
Molar refractivity
220.69
TPSA
212.5

LogP / Solubility

WLOGP
4.34
MLOGP
3.9
XLogP3
2.9
Consensus LogP
3.71
Log S (ESOL)
-7.21
Class (ESOL)
Insoluble
Log S (Ali)
-9.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
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)
-4.89

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

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501

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