Metabolite 6α, 3'-p-dihydroxypaclitaxel

Name

6α, 3'-p-dihydroxypaclitaxel

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 889.8506
Monoisotopic: 889.279313705

Chemical Formula

C₄₅H₄₇NO₁₈

InChI Key

VCMRTKHRFJRAJE-UHFFFAOYSA-N

InChI

InChI=1S/C45H47NO18/c1-21-28(62-41(56)31(50)30(24-15-17-27(49)18-16-24)46-39(54)25-11-7-5-8-12-25)19-44(57)38(63-40(55)26-13-9-6-10-14-26)34-42(4,36(53)33(61-22(2)47)29(21)45(44,58)59)35(52)32(51)37-43(34,20-60-37)64-23(3)48/h5-18,28,30-35,37-38,49-52,57-59H,19-20H2,1-4H3,(H,46,54)

IUPAC Name

4,12-bis(acetyloxy)-1,8,9,17,17-pentahydroxy-15-{[2-hydroxy-3-(4-hydroxyphenyl)-3-(phenylformamido)propanoyl]oxy}-10,14-dimethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

SMILES

CC(=O)OC1C2=C(C)C(CC(O)(C(OC(=O)C3=CC=CC=C3)C3C4(COC4C(O)C(O)C3(C)C1=O)OC(C)=O)C2(O)O)OC(=O)C(O)C(NC(=O)C1=CC=CC=C1)C1=CC=C(O)C=C1

Reactions

Paclitaxel

6α, 3'-p-dihydroxypaclitaxel

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000060190-5c9a886f838eec0935bc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dr-4700032290-b3a1f4d975996ed81394
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-009x-0111050290-b3ff9d03b7e103d686b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-5900024880-581bceed65a7237b96ee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-1911100220-1637b4c61e488b5bf998
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004r-9601100230-d225f29c52faa5fbceb6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	285.0201547	predicted	DarkChem Lite v0.1.0
[M-H]-	268.20786	predicted	DeepCCS 1.0 (2019)
[M+H]+	283.5827547	predicted	DarkChem Lite v0.1.0
[M+H]+	270.39542	predicted	DeepCCS 1.0 (2019)
[M+Na]+	283.1602547	predicted	DarkChem Lite v0.1.0
[M+Na]+	276.3079	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060795
ChemSpider: 35031790
ChEBI: 193937

Predicted Properties

Property	Value	Source
Water Solubility	0.118 mg/mL	ALOGPS
logP	1.56	ALOGPS
logP	0.69	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.39	Chemaxon
pKa (Strongest Basic)	-3.6	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	14	Chemaxon
Hydrogen Donor Count	8	Chemaxon
Polar Surface Area	302.21 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	215.18 m³·mol^-1	Chemaxon
Polarizability	86.01 Å³	Chemaxon
Number of Rings	7	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 6α, 3'-p-dihydroxypaclitaxel

Structure for 6α, 3'-p-dihydroxypaclitaxel

Collision Cross Sections (CCS)