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Rifapentine 200mg

CAT: 0628-A10792-200Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0628-A10792-200Size:200 mg
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CAS Number
61379-65-5

Chemical Information

Rifapentine

Rifapentine is a member of rifamycins, a N-alkylpiperazine and a N-iminopiperazine. It has a role as an antitubercular agent and a leprostatic drug.

CAS Number61379-65-5
PubChem CID135403821
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Molecular FormulaC47H64N4O12
Molecular Weight877.0
XLogP6.7
Topological Polar Surface Area220
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Heavy Atom Count63
Formal Charge0
Complexity1730
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C6CCCC6)/C
InChI
InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
InChIKey
WDZCUPBHRAEYDL-GZAUEHORSA-N
Chemical Structure
2D Structure
2D structure of Rifapentine
CAS: 61379-65-5
CID: 135403821
Formula: C47H64N4O12
MW: 877.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight877.0
XLogP36.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass876.45207349
Monoisotopic Mass876.45207349
Topological Polar Surface Area220 Ų
Heavy Atom Count63
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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