Metabolite M10 (Odanacatib)

Name

M10 (Odanacatib)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LL57Y74UPA

CAS number

Not Available

Weight

Average: 637.6
Monoisotopic: 637.160480028

Chemical Formula

C₂₇H₃₁F₄NO₁₀S

InChI Key

CLXDIFUURVULNN-WTOYAVKFSA-N

InChI

InChI=1S/C27H31F4NO10S/c1-26(2,28)12-17(24(38)42-25-20(35)18(33)19(34)21(41-25)23(36)37)32-22(27(29,30)31)15-6-4-13(5-7-15)14-8-10-16(11-9-14)43(3,39)40/h4-11,17-22,25,32-35H,12H2,1-3H3,(H,36,37)/t17-,18-,19-,20+,21-,22-,25-/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(2S)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CC(C)(F)C[C@H](N[C@@H](C1=CC=C(C=C1)C1=CC=C(C=C1)S(C)(=O)=O)C(F)(F)F)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Odanacatib

M10 (Odanacatib)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0003109000-e4e5e4b5ed9d57df7329
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kr-1002209000-79583cb2368f2dd02e0f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03mi-0905457000-f76188ec83a6d7a31f47
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00os-6819174000-7836dd0277a567a5d811
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0247191000-037aa17ad6b5e7611791
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0032-4803192000-675ee126ef1a1e99cd9c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	227.38716	predicted	DeepCCS 1.0 (2019)
[M+H]+	229.15112	predicted	DeepCCS 1.0 (2019)
[M+Na]+	235.30092	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0874 mg/mL	ALOGPS
logP	2.15	ALOGPS
logP	1.73	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.45	Chemaxon
pKa (Strongest Basic)	0.94	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	179.69 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	140.22 m³·mol^-1	Chemaxon
Polarizability	58.72 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite M10 (Odanacatib)

Structure for M10 (Odanacatib)

Collision Cross Sections (CCS)