AG0035KK

13553-79-2 | 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,6,9,11(2H)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate (7CI,8CI)

AG0035KK

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CAS Number	13553-79-2
Catalog Number	AG0035KK(AGN-PC-0PKMD3)
Chemical Name	2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,6,9,11(2H)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate (7CI,8CI)
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
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
InChI Key	BTVYFIMKUHNOBZ-ODRIEIDWSA-N
MDL Number	MFCD06198807
Molecular Formula	C37H45NO12
Molecular Weight	695.7527
SMILES	O=C1c2c3c4C(=O)C(=CC3=O)NC(=O)/C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]1(C)Oc2c(c4O)C)OC)C)OC(=O)C)C)O)C)O)C)/C
UNII	PI53N820JV
Synonyms	NSC 144130, rifamycin S, Rifamycin S, Rifomycin S, 13553-79-2, UNII-PI53N820JV, NCI 144-130, EINECS 236-938-4, NSC 144130, Rifamycin, 1,4-dideoxy-1,4-dihydro-1,4-dioxo-, BRN 0604802, PI53N820JV, 1,4-Dideoxy-1,4-dihydro-1,4-dioxorifamycin, CHEBI:34948, Rifampicin S, Rafamycin S, 2,7-(Epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,6,9,11(2H)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate, rifamycin-S, NSC144130, 1,4-Dideoxy-1,4-dihydro-1,4-dioxo-rifamycin, SCHEMBL415695, CHEMBL236921, BTVYFIMKUHNOBZ-ODRIEIDWSA-N, MFCD06198807, ZINC169660600, AN-15577, LS-64233, SC-19209, C14540, 553R792, C37H45NO12, C37-H45-N-O12, CID6436726, CS-O-02278, (trihydroxy-methoxy-heptamethyl-tetraoxo-[?]yl) acetate, 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,6,9,11(2H)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, 21-acetate,

Complexity	1480
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	9
Defined Bond Stereocenter Count	3
Exact Mass	695.294g/mol
Formal Charge	0
Heavy Atom Count	50
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	695.762g/mol
Monoisotopic Mass	695.294g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	195A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H371
Packing Group
Precautionary statements	P501-P260-P270-P264-P308+P311-P405
UN Code

Certificate of Analysis

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