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 Number	13553-79-2
PubChem CID	6436726
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 Formula	C37H45NO12
Molecular Weight	695.8
XLogP	4.1
Topological Polar Surface Area	195
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Heavy Atom Count	50
Formal Charge	0
Complexity	1480

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

CAS: 13553-79-2

CID: 6436726

Formula: C37H45NO12

MW: 695.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	695.8
XLogP3	4.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Exact Mass	695.29417587
Monoisotopic Mass	695.29417587
Topological Polar Surface Area	195 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1480
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Rifamycin S 50mg

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