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| CAS No.: | 87734-77-8 |
|---|---|
| Name: | phyllolitorin |
| Molecular Structure: | |
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| Formula: | C49H69N11O11S |
| Molecular Weight: | 1020.22 |
| Synonyms: | L-Methioninamide,5-oxo-L-prolyl-L-leucyl-L-tryptophyl-L-alanyl-L-valylglycyl-L-seryl-L-phenylalanyl-;Ranatensin,2-L-leucine-3-de-L-proline-4-de-L-glutamine-9-L-serine-; |
| Density: | 1.289 g/cm3 |
| Boiling Point: | 1514 °C at 760 mmHg |
| Flash Point: | 869.4 °C |
| PSA: | 366.31000 |
| LogP: | 2.85050 |
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Specification
The Phyllolitorin (9CI) is an organic compound with the formula C49H69N11O11S. The IUPAC name of this chemical is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-Amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide. With the CAS registry number 87734-77-8, it is also named as Pgltavgspm. Besides, its molecular weight is 1020.22.
Physical properties about Phyllolitorin (9CI) are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.3; (6)ACD/BCF (pH 7.4): 5.3; (7)ACD/KOC (pH 5.5): 114.7; (8)ACD/KOC (pH 7.4): 114.7; (9)#H bond acceptors: 22; (10)#H bond donors: 13; (11)#Freely Rotating Bonds: 29; (12)Polar Surface Area: 242.56 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 268.42 cm3; (15)Molar Volume: 791 cm3; (16)Polarizability: 106.41×10-24 cm3; (17)Surface Tension: 59.9 dyne/cm; (18)Density: 1.289 g/cm3; (19)Flash Point: 869.4 °C; (20)Enthalpy of Vaporization: 244.82 kJ/mol; (21)Boiling Point: 1514 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C49H69N11O11S/c1-26(2)20-35(57-44(66)34-16-17-39(62)54-34)46(68)59-37(22-30-23-51-32-15-11-10-14-31(30)32)45(67)53-28(5)43(65)60-41(27(3)4)49(71)52-24-40(63)55-38(25-61)48(70)58-36(21-29-12-8-7-9-13-29)47(69)56-33(42(50)64)18-19-72-6/h7-15,23,26-28,33-38,41,51,61H,16-22,24-25H2,1-6H3,(H2,50,64)(H,52,71)(H,53,67)(H,54,62)(H,55,63)(H,56,69)(H,57,66)(H,58,70)(H,59,68)(H,60,65)/t28-,33-,34-,35-,36-,37-,38-,41-/m0/s1
(2)InChIKey: UIMIJUUMRLISQI-CFFYGWOLBI
(3)Std. InChI: InChI=1S/C49H69N11O11S/c1-26(2)20-35(57-44(66)34-16-17-39(62)54-34)46(68)59-37(22-30-23-51-32-15-11-10-14-31(30)32)45(67)53-28(5)43(65)60-41(27(3)4)49(71)52-24-40(63)55-38(25-61)48(70)58-36(21-29-12-8-7-9-13-29)47(69)56-33(42(50)64)18-19-72-6/h7-15,23,26-28,33-38,41,51,61H,16-22,24-25H2,1-6H3,(H2,50,64)(H,52,71)(H,53,67)(H,54,62)(H,55,63)(H,56,69)(H,57,66)(H,58,70)(H,59,68)(H,60,65)/t28-,33-,34-,35-,36-,37-,38-,41-/m0/s1
(4)Std. InChIKey: UIMIJUUMRLISQI-CFFYGWOLSA-N