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Rifamycin S 50mg

CAT: 0628-A15831-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A15831-50Size:50 mg
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CAS Number
13553-79-2

Chemical Information

Rifamycin S

Rifamycin S is an organic molecular entity.

CAS Number13553-79-2
PubChem CID6436726
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-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),2,4,9,19,21,25-heptaen-13-yl] acetate
Molecular FormulaC37H45NO12
Molecular Weight695.8
XLogP4.1
Topological Polar Surface Area195
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Heavy Atom Count50
Formal Charge0
Complexity1480
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=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/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
InChIKey
BTVYFIMKUHNOBZ-ODRIEIDWSA-N
Chemical Structure
2D Structure
2D structure of Rifamycin S
CAS: 13553-79-2
CID: 6436726
Formula: C37H45NO12
MW: 695.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight695.8
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Exact Mass695.29417587
Monoisotopic Mass695.29417587
Topological Polar Surface Area195 Ų
Heavy Atom Count50
Formal Charge0
Complexity1480
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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