CAS No.76168-82-6,Ramoplanin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76168-82-6
Name:	Ramoplanin

Formula:	C₁₀₆H₁₇₀ClN₂₁O₃₀
Molecular Weight:	2254.0597
Synonyms:	A 16686;A16686A;Antibiotic A 16686;MDL 62198;
Melting Point:	210-230°
Hazard Symbols:	Xi
Risk Codes:	41
Safety:	26-39
PSA:	852.29000
LogP:	3.50660

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Specification

The Ramoplanin is a glycolipodepsipeptide antibiotic drug with the formula C₁₀₆H₁₇₀ClN₂₁O₃₀. With the CAS registry number 76168-82-6, its IUPAC name is 2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S,3S)-2-[[2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[4-amino-2-[[(2S)-4-amino-2-[[(2Z,4Z)-octa-2,4-dienoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-2-(4-hydroxycyclohexyl)acetyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-(4-hydroxycyclohexyl)acetyl]amino]-2-(4-hydroxycyclohexyl)acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-2-(4-hydroxycyclohexyl)acetyl]amino]-3-hydroxybutanoyl]amino]-2-(4-hydroxycyclohexyl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-2-(3-chloro-4-hydroxycyclohexyl)acetic acid. This chemical's classification codes are Anti-Bacterial Agents; Anti-Infective Agents; Antibacterial; Drug / Therapeutic. This chemical can be derived from strain ATCC 33076 of Actinoplanes.

Physical properties of Ramoplanin: (1)XLogP3-AA: -4.8; (2)H-Bond Donor: 31; (3)H-Bond Acceptor: 32; (4)Rotatable Bond Count: 61; (5)Tautomer Count: 1001; (6)Exact Mass: 2253.214456; (7)MonoIsotopic Mass: 2252.211101; (8)Topological Polar Surface Area: 852; (9)Heavy Atom Count: 158; (10)Formal Charge: 0; (11)Complexity: 4810; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 15; (14)Undefined Atom StereoCenter Count: 7; (15)Defined Bond StereoCenter Count: 2; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.

Uses of Ramoplanin: Its development has been fast tracked by the U.S. Food and Drug Administration as a treatment for multi-antibiotic resistant Clostridium difficile infection of the gastrointestinal tract, although it is unstable in the bloodstream and so can only be taken orally against GI tract infections.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC=CC=CC(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C1CCC(CC1)O)C(=O)NC(CCCN)C(=O)NC(C(C)O)C(=O)NC(C2CCC(CC2)O)C(=O)NC(C3CCC(CC3)O)C(=O)NC(C(C)O)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCCN)C(=O)NC(C5CCC(CC5)O)C(=O)NC(C(C)O)C(=O)NC(C6CCC(CC6)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C7CCC(C(C7)Cl)O)C(=O)O
(2)Isomeric SMILES: CCC/C=C\C=C/C(=O)N[C@@H](CC(=O)N)C(=O)NC(CC(=O)N)C(=O)N[C@H](C1CCC(CC1)O)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](C2CCC(CC2)O)C(=O)N[C@H](C3CCC(CC3)O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@H](CCCN)C(=O)NC(C5CCC(CC5)O)C(=O)N[C@@H]([C@H](C)O)C(=O)NC(C6CCC(CC6)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)NC(C7CCC(C(C7)Cl)O)C(=O)O
(3)InChI: InChI=1S/C106H170ClN21O30/c1-8-9-10-11-15-22-80(140)114-75(50-78(110)138)96(147)118-76(51-79(111)139)97(148)124-86(60-25-36-66(133)37-26-60)102(153)117-72(21-17-46-109)92(143)120-83(56(6)130)100(151)126-89(63-31-42-69(136)43-32-63)105(156)127-88(62-29-40-68(135)41-30-62)104(155)121-82(55(5)129)99(150)119-74(48-58-18-13-12-14-19-58)95(146)116-71(20-16-45-108)93(144)123-87(61-27-38-67(134)39-28-61)103(154)122-84(57(7)131)101(152)125-85(59-23-34-65(132)35-24-59)98(149)112-52-81(141)115-73(47-53(2)3)94(145)113-54(4)91(142)128-90(106(157)158)64-33-44-77(137)70(107)49-64/h10-15,18-19,22,53-57,59-77,82-90,129-137H,8-9,16-17,20-21,23-52,108-109H2,1-7H3,(H2,110,138)(H2,111,139)(H,112,149)(H,113,145)(H,114,140)(H,115,141)(H,116,146)(H,117,153)(H,118,147)(H,119,150)(H,120,143)(H,121,155)(H,122,154)(H,123,144)(H,124,148)(H,125,152)(H,126,151)(H,127,156)(H,128,142)(H,157,158)/b11-10-,22-15-/t54-,55+,56+,57+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71-,72-,73+,74+,75+,76?,77?,82+,83-,84+,85?,86-,87?,88-,89-,90?/m1/s1
(4)InChIKey: FSBZBQUUCNYWOK-YIOPJBSBSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	500mg/kg (500mg/kg)	Japanese Kokai Tokyo Koho Patents. Vol. #81-97237,
mouse	LD50	intravenous	122mg/kg (122mg/kg)	Journal of Antibiotics. Vol. 37, Pg. 318, 1984.
rat	LD50	oral	2gm/kg (2000mg/kg)	Journal of Antibiotics. Vol. 37, Pg. 318, 1984.