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| CAS No.: | 11051-71-1 |
|---|---|
| Name: | Avilamycin |
| Molecular Structure: | |
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| Formula: | C61H88Cl2O32 |
| Molecular Weight: | 1402.46 |
| Synonyms: | Avilomycin;LY 048740;Surmax; |
| Density: | 1.5 g/cm3 |
| Melting Point: | 188-189 ºC |
| PSA: | 0.00000 |
| LogP: | 0.00000 |
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Specification
The Avilamycin, with the CAS registry number 11051-71-1, is also known as Surmax. This chemical's molecular formula is C61H88Cl2O32 and molecular weight is 1402.46. What's more, both its IUPAC name and systematic name are the same which is called [(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aR,6'R,7R,7'S,7aR,7'aR)-7'-Acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl]3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate.
Physical properties about Avilamycin are: (1)ACD/LogP: 14.91; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 14.24; (4)ACD/LogD (pH 7.4): 12.53; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 32; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 26; (12)Polar Surface Area: 318.88 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 319.67 cm3; (15)Molar Volume: 934.3 cm3; (16)Surface Tension: 69.2 dyne/cm ; (17)Density: 1.5 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)[C@@]2(O)[C@@H]1OCO[C@H]1[C@]3(O[C@@H]2C)O[C@H]4[C@@H](OC(=O)C(C)C)C(OC[C@@H]4O3)O[C@@H]%11O[C@H](COC)[C@@H](O[C@@H]%10O[C@H](C)[C@H](OC)[C@H](O[C@@H]9O[C@@H]([C@H]8OC7(O[C@@H]([C@@H](O[C@@H]6O[ C@H](C)[C@@H](OC(=O)c5c(c(Cl)c(O)c(Cl)c5OC)C)[C@H](O)C6)[C@H](O)C7)C)O[C@]8(C)C9)C)[C@H]%10O)[C@H](O)[C@@H]%11OC
(2) InChI: InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56?,57+,58-,59?,60+,61-/m1/s1
(3) InChIKey: XIRGHRXBGGPPKY-OTPQUNEMSA-N