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Rifapentine Impurity 15

CAT: 1299-RM-R091620-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R091620-01Size:10 mg
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CAS Number
27557-15-9
Synonyms
Rifapentine Impurity 15
Molecular Formula
C38H45NO13
Molecular Weight
723.77
Target Alternative Name
Rifapentine
Product Name Synonym
Rifapentine Impurity 15

Chemical Information

Rifapentine Impurity 15
CAS Number27557-15-9
PubChem CID160454216
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-26-(hydroxymethylidene)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,24-heptaen-13-yl] acetate
Molecular FormulaC38H45NO13
Molecular Weight723.8
XLogP4.5
Topological Polar Surface Area216
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Heavy Atom Count52
Formal Charge0
Complexity1590
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C(=CO)C(=O)C3=C(C2=O)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)/C
InChI
InChI=1S/C38H45NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,40,42-44H,1-9H3/b11-10+,14-13+,17-12-,23-15?,39-28?/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
InChIKey
LBRLRFPNRCCKSO-AKUTVNDVSA-N
Chemical Structure
2D Structure
2D structure of Rifapentine Impurity 15
CAS: 27557-15-9
CID: 160454216
Formula: C38H45NO13
MW: 723.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight723.8
XLogP34.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Exact Mass723.28909049
Monoisotopic Mass723.28909049
Topological Polar Surface Area216 Ų
Heavy Atom Count52
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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