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| CAS No.: | 851475-40-6 |
|---|---|
| Name: | N-[(3beta)-3-Hydroxy-28-oxoolean-12-en-28-yl]-L-alanine |
| Molecular Structure: | |
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| Formula: | C33H53NO4 |
| Molecular Weight: | 527.78 |
| Synonyms: | N-[(3β)-3-hydroxy-28-oxoolean-12-en-28-yl]- L-alanine;N-[(3BETA)-3-HYDROXY-28-OXOOLEAN-12-EN-28-YL]-L-ALANINE |
| Density: | 1.12 g/cm3 |
| Boiling Point: | 659.8 °C at 760 mmHg |
| Flash Point: | 352.8 °C |
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Specification
The cas register number of N-[(3beta)-3-Hydroxy-28-oxoolean-12-en-28-yl]-L-alanine is 851475-40-6. It also can be called as N-[(3β)-3-Hydroxy-28-oxoolean-12-en-28-yl]-L-alanine and the Systematic name about this chemical is L-alanine, N-[(3β)-3-hydroxy-28-oxoolean-12-en-28-yl]-.
Physical properties about N-[(3beta)-3-Hydroxy-28-oxoolean-12-en-28-yl]-L-alanine are: (1)ACD/LogP: 8.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.18; (4)ACD/LogD (pH 7.4): 4.72; (5)ACD/BCF (pH 5.5): 9279.35; (6)ACD/BCF (pH 7.4): 320.59; (7)ACD/KOC (pH 5.5): 6110.23; (8)ACD/KOC (pH 7.4): 211.1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 86.63Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 151.21 cm3; (15)Molar Volume: 467.9 cm3; (16)Polarizability: 59.94 10-24cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 352.8 °C; (20)Enthalpy of Vaporization: 111.16 kJ/mol; (21)Boiling Point: 659.8 °C at 760 mmHg; (22)Vapour Pressure: 3.25E-20 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: C[C@H](NC(=O)[C@]12[C@H](C3=CC[C@H]4[C@]([C@@]3(CC1)C)(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C)O)C)C)C[C@@](CC2)(C)C)C(=O)O
2.InChI: InChI=1/C33H53NO4/c1-20(26(36)37)34-27(38)33-17-15-28(2,3)19-22(33)21-9-10-24-30(6)13-12-25(35)29(4,5)23(30)11-14-32(24,8)31(21,7)16-18-33/h9,20,22-25,35H,10-19H2,1-8H3,(H,34,38)(H,36,37)/t20-,22-,23-,24+,25-,30-,31+,32+,33-/m0/s1
3.InChIKey: UPWUKLAOHOIVIU-XGASPIISBA
4.Std. InChI: InChI=1S/C33H53NO4/c1-20(26(36)37)34-27(38)33-17-15-28(2,3)19-22(33)21-9-10-24-30(6)13-12-25(35)29(4,5)23(30)11-14-32(24,8)31(21,7)16-18-33/h9,20,22-25,35H,10-19H2,1-8H3,(H,34,38)(H,36,37)/t20-,22-,23-,24+,25-,30-,31+,32+,33-/m0/s1