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| CAS No.: | 76663-52-0 |
|---|---|
| Name: | leucinostatin B |
| Molecular Structure: | |
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| Formula: | C61H109N11O13 |
| Molecular Weight: | 1204.58 |
| Synonyms: | LeucinostatinA, 9-[N-[1-methyl-2-(methylamino)ethyl]-b-alaninamide]-, [9(S)]-;Antibiotic 1907-II;b-Alaninamide, cis-4-methyl-1-(4-methyl-1-oxo-2-hexenyl)-L-prolyl-(4S,6S)-6-hydroxy-4-methyl-8-oxo-L-2-aminodecanoyl-threo-3-hydroxy-L-leucyl-2-methylalanyl-L-leucyl-L-leucyl-2-methylalanyl-2-methylalanyl-N-[1-methyl-2-(methylamino)ethyl]-,[1[S-(E)],9(S)]-; |
| Density: | 1.119 g/cm3 |
| Boiling Point: | 1414.2 °C at 760 mmHg |
| Flash Point: | 809.1 °C |
| PSA: | 383.18000 |
| LogP: | 9.82670 |
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Specification
This chemical is called Leucinostatin B, and its IUPAC name is N-[6-hydroxy-1-[[3-hydroxy-4-methyl-1-[[2-methyl-1-[[4-methyl-1-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-[[3-[1-(methylamino)propan-2-ylamino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide. With the molecular formula of C61H109N11O13, its CAS registry number is 76663-52-0. It's from Paecilomyces lilacinus A-267.
Other characteristics of the Leucinostatin B can be summarised as followings: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.01; (8)ACD/KOC (pH 7.4): 7.29; (9)#H bond acceptors: 24; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 39; (12)Polar Surface Area: 241.87 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 324.78 cm3; (15)Molar Volume: 1076.1 cm3; (16)Polarizability: 128.75×10-24cm3; (17)Surface Tension: 45.3 dyne/cm; (18)Density: 1.119 g/cm3; (19)Flash Point: 809.1 °C; (20)Enthalpy of Vaporization: 242.06 kJ/mol; (21)Boiling Point: 1414.2 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES:O=C(NC(C)CNC)CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1N(C(=O)/C=C/C(C)CC)CC(C)C1)CC(C)CC(O)CC(=O)CC)C(O)C(C)C)(C)C)CC(C)C)CC(C)C)(C)C)(C)C
2.InChI: InChI=1/C61H109N11O13/c1-20-37(9)22-23-48(76)72-33-39(11)30-46(72)54(81)66-45(29-38(10)28-42(74)31-41(73)21-2)52(79)68-49(50(77)36(7)8)55(82)70-60(15,16)57(84)67-43(26-34(3)4)51(78)65-44(27-35(5)6)53(80)69-61(17,18)58(85)71-59(13,14)56(83)63-25-24-47(75)64-40(12)32-62-19/h22-23,34-40,42-46,49-50,62,74,77H,20-21,24-33H2,1-19H3,(H,63,83)(H,64,75)(H,65,78)(H,66,81)(H,67,84)(H,68,79)(H,69,80)(H,70,82)(H,71,85)/b23-22+
3.InChIKey: JLDCSWRYRVBFRU-GHVJWSGMBW