Metabolite 31-Hydroxyrifabutin

Name

31-Hydroxyrifabutin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

O654NRI9T1

CAS number

100324-64-9

Weight

Average: 863.018
Monoisotopic: 862.436423452

Chemical Formula

C₄₆H₆₂N₄O₁₂

InChI Key

PANFHCPHSZTZMK-HWOJVXRRSA-N

InChI

InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)24(4)41(61-28(8)52)26(6)37(53)25(5)38(54)29(21-51)13-11-12-23(3)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22,24-26,29-30,37-38,41,49,51,53-55H,15-18,20-21H2,1-10H3,(H,47,58)/b13-11+,19-14+,23-12-/t24-,25+,26-,29-,30+,37-,38-,41-,45+/m1/s1

IUPAC Name

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17-trihydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidin]-1(31),2,4,9,19,21,25,29-octaen-13-yl acetate

SMILES

CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC(C)C)CC3)N=C21

Reactions

Rifabutin

31-Hydroxyrifabutin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0000000290-ee3aa231e92ed5212650
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0jbi-1000000690-1b3b6bb01056d2328ddd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0wbi-0000000590-8f1cc98c276d04a429ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000010-f386b8522e125e3462f9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1100000390-eb2c0e817c9ca754ce74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-0000000690-ae9b74c279216edde274

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	278.68967	predicted	DeepCCS 1.0 (2019)
[M+H]+	280.4134	predicted	DeepCCS 1.0 (2019)
[M+Na]+	286.5911	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060754
ChemSpider: 34522909
ChEMBL: CHEMBL3544891
ZINC: ZINC000299853733

Predicted Properties

Property	Value	Source
Water Solubility	0.0281 mg/mL	ALOGPS
logP	3.4	ALOGPS
logP	2.26	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.93	Chemaxon
pKa (Strongest Basic)	9.03	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	14	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	225.78 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	234.47 m³·mol^-1	Chemaxon
Polarizability	92.56 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 31-Hydroxyrifabutin

Structure for 31-Hydroxyrifabutin

Collision Cross Sections (CCS)