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CAS 153381-68-1 7-Epi-docetaxel (Docetaxel Impurity C) molecular structure lightbox
CAS RN: 153381-68-1

7-Epi-docetaxel (Docetaxel Impurity C)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250422 1mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS153381-68-1
  • Purity/Analytical Methods: >99.0%
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153381-68-1 / [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]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: 153381-68-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
153381-68-1
Multi CAS
No
Molecular Formula
C43H53NO14
Molecular Weight
807.900000
Exact Mass
807.346605
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)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
InChIKey
ZDZOTLJHXYCWBA-MQOKZWAMSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
5
Molar refractivity
203.6
TPSA
224.45

LogP / Solubility

WLOGP
3.26
MLOGP
2.94
XLogP3
1.6
Consensus LogP
2.6
Log S (ESOL)
-6.53
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.58
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)
-5.33

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)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H360FD (100%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity] H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P263, P264, P264+P265, P270, P280, P305+P351+P338, P318, P319, P337+P317, P405, and P501

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