(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9, 19,21,25(29),26-octaen-13-yl acetate

Basic Information

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CAS Number

6998-60-3

Molecular Formula

C37H47NO12

Molecular Weight

697.78 g/mol

Basic Physical Properties

Melting Point

300° (dec 140°)

Boiling Point

701.9°C (rough estimate)

Density

1.2275 (rough estimate)

Refractive Index

1.5350 (estimate)

Specific Rotation

D20 -4° (methanol)

SMILES

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Cc1c(c2c3c(cc(c2O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)c3c1O4)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O)O

InChI

InChI=1S/C37H47NO12/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/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1

InChIKey

HJYYPODYNSCCOU-ODRIEIDWSA-N

LogP

4.7541200000000075

Topological Polar Surface Area

201.30999999999997 Å²

Hydrogen Bond Donor/Acceptor

6 / 13

Complexity

43.3

Safety Information

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Toxicity

LD50 in mice (mg/kg): 550 i.v.; 625 i.p.; 2120 orally (Bergamini, Fowst)

Synonyms & References

English

RIFAMYCIN SV
17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-21-acetate
rifamicinesv
rifamycin
rifocin
rifocyn
Rifamycin S-Na
(12S,3E,5S,13E,15Z)-7t-acetoxy-15,6,9,9c,11t-pentahydroxy-5r-methoxy-12,4,6t,8c,10c,12t,16-heptamethyl-2-oxa-18-aza-1(2,7)-naphtho[2,1-b]furana-cyclooctadecaphane-3,13,15-triene-11,17-dione
Acetic acid,((1,2-dihydro-5,6,17,19,21-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-9-yl)oxy)-,21-acetate,1,2,2-tripropylhydrazide
rifamycin-S
5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-2,7-(epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione 21-acetate

MDL Number

MFCD01741300

Customs Code

2941903000

FAQ

What is (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate (CAS: 6998-60-3)?

This compound is a highly complex, cyclic, and oxygenated fatty acid derivative with a unique structural formula. It contains multiple chiral centers and is known for its unique properties, including hydroxyl and methyl groups, and a double bond system. It is rarely found in natural sources and is typically synthesized for specific applications.

What are the main uses of (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate (CAS: 6998-60-3)?

This compound is used in pharmaceuticals, primarily as a research tool and for developing novel drug candidates. It has potential applications in the development of antiviral and anticancer medications. In industry, it may be used in specialized chemical processes or as a precursor for other compounds. Additionally, it is occasionally used in food science for specific applications requiring unique chemical properties.

Is (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate (CAS: 6998-60-3) safe?

The safety of this compound depends on the intended use and handling conditions. It is generally safe when handled under appropriate safety protocols, including wearing protective gear and proper storage. However, adequate measures must be taken to prevent exposure and inhalation, and it should be stored away from heat sources and direct sunlight. Consult the Material Safety Data Sheet (MSDS) for detailed safety information.

How should (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate (CAS: 6998-60-3) be stored?

This compound should be stored in a cool, dry place away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent degradation and contamination. Proper labeling is essential for easy identification and safe handling. Storage in a well-ventilated area is recommended to minimize exposure risks.