Metabolite Hydroxy-Docetaxel

Name

Hydroxy-Docetaxel

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

External IDs

RPR-104952

UNII

I56A6D7JJV

CAS number

154044-57-2

Weight

Average: 823.889
Monoisotopic: 823.341520011

Chemical Formula

C₄₃H₅₃NO₁₅

InChI Key

HABZZLXXUPZIJD-VCVYQWHSSA-N

InChI

InChI=1S/C43H53NO15/c1-22-26(56-37(52)32(49)30(24-14-10-8-11-15-24)44-38(53)59-39(3,4)20-45)19-43(54)35(57-36(51)25-16-12-9-13-17-25)33-41(7,34(50)31(48)29(22)40(43,5)6)27(47)18-28-42(33,21-55-28)58-23(2)46/h8-17,26-28,30-33,35,45,47-49,54H,18-21H2,1-7H3,(H,44,53)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

IUPAC Name

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-({[(1-hydroxy-2-methylpropan-2-yl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

SMILES

CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CO)C3=CC=CC=C3)C(C)=C([C@@H](O)C1=O)C2(C)C

Reactions

Docetaxel

Hydroxy-Docetaxel

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5a-0290235750-802be457c5feb4ea7fbc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ac3-3370309110-8934f18347158cb23bed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00al-1580117950-990fc6e4bbafe6b7a1fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05al-6450209010-32f899215f1c5c4c205f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00e9-1900007120-a9cbde6574eba2db7e96
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00bc-9600004130-36c590b4ce25adf02322

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	262.14197	predicted	DeepCCS 1.0 (2019)
[M+H]+	263.8657	predicted	DeepCCS 1.0 (2019)
[M+Na]+	270.194	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 23936017
ChEBI: 143483
ChEMBL: CHEMBL3706530

Predicted Properties

Property	Value	Source
Water Solubility	0.0273 mg/mL	ALOGPS
logP	1.87	ALOGPS
logP	1.87	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.9	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	244.68 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	205.45 m³·mol^-1	Chemaxon
Polarizability	83.07 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Hydroxy-Docetaxel

Structure for Hydroxy-Docetaxel

Collision Cross Sections (CCS)