Metabolite 25-deacetyl-rifamycin

Name

25-deacetyl-rifamycin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 655.741
Monoisotopic: 655.299261273

Chemical Formula

C₃₅H₄₅NO₁₁

InChI Key

AFMGWVYWAYHNEH-FJXOMEAHSA-N

InChI

InChI=1S/C35H45NO11/c1-15-10-9-11-16(2)34(44)36-21-14-22(37)24-25(31(21)42)30(41)20(6)32-26(24)33(43)35(7,47-32)46-13-12-23(45-8)17(3)28(39)19(5)29(40)18(4)27(15)38/h9-15,17-19,23,27-29,37-42H,1-8H3,(H,36,44)/b10-9+,13-12+,16-11-/t15-,17+,18+,19-,23-,27-,28+,29+,35-/m0/s1

IUPAC Name

(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaene-6,23-dione

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](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C=C2O

Reactions

Rifamycin

25-deacetyl-rifamycin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0000009000-3db10fff3f04584733b4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0000009000-475235a26f6ed7382ef6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000009000-47cc3430c16b29b08423
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000009000-363db34503bdcba1bded
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000009000-c300c0d52437014bb947
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000009000-fd07a3945aac2fc1dbc0

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	252.09917	predicted	DeepCCS 1.0 (2019)
[M+H]+	253.99458	predicted	DeepCCS 1.0 (2019)
[M+Na]+	259.96713	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.033 mg/mL	ALOGPS
logP	3.46	ALOGPS
logP	3.73	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.09	Chemaxon
pKa (Strongest Basic)	-1.1	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	195.24 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	178.65 m³·mol^-1	Chemaxon
Polarizability	67.88 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 25-deacetyl-rifamycin

Structure for 25-deacetyl-rifamycin

Collision Cross Sections (CCS)