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| CAS No.: | 851475-58-6 |
|---|---|
| Name: | N-[(3beta)-3-Hydroxy-28-oxoolean-12-en-28-yl]-glycine |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C32H51NO4 |
| Molecular Weight: | 513.761 |
| Synonyms: | N-[(3beta)-3-Hydroxy-28-oxoolean-12-en-28-yl]-glycine; |
| Density: | 1.13 g/cm3 |
| Boiling Point: | 654.4 °C at 760 mmHg |
| Flash Point: | 349.6 °C |
| PSA: | 90.12000 |
| LogP: | 7.19010 |
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- Total:2 Page 1 of 1 1
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Specification
The systematic name of N-[(3beta)-3-Hydroxy-28-oxoolean-12-en-28-yl]-glycine is N-[(3beta)-3-hydroxy-28-oxoolean-12-en-28-yl]glycine. With the CAS registry number 851475-58-6, it is also named as Glycine, N-[(3b)-3-hydroxy-28-oxoolean-12-en-28-yl]-. In addition, the product's category is pentacyclic triterpenes. Its molecular formula is C32H51NO4 and its molecular weight is 513.75.
The other characteristics of N-[(3beta)-3-Hydroxy-28-oxoolean-12-en-28-yl]-glycine can be summarized as: (1)ACD/LogP: 7.93; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.81; (4)ACD/LogD (pH 7.4): 4.37; (5)ACD/BCF (pH 5.5): 4794.01; (6)ACD/BCF (pH 7.4): 171.25; (7)ACD/KOC (pH 5.5): 3752.11; (8)ACD/KOC (pH 7.4): 134.03; (9)H bond acceptors: 5; (10)H bond donors: 3; (11)Freely Rotating Bonds: 4 ; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 146.6 cm3; (14)Molar Volume: 451.2 cm3 ; (15)Surface Tension: 48.4 dyne/cm; (16)Density: 1.13 g/cm3; (17)Flash Point: 349.6 °C; (18)Enthalpy of Vaporization: 110.37 kJ/mol; (19)Boiling Point: 654.4 °C at 760 mmHg; (20)Vapour Pressure: 6.71E-20 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
SMILES:C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)NCC(=O)O)C)C)(C)C)O
InChI:InChI=1/C32H51NO4/c1-27(2)14-16-32(26(37)33-19-25(35)36)17-15-30(6)20(21(32)18-27)8-9-23-29(5)12-11-24(34)28(3,4)22(29)10-13-31(23,30)7/h8,21-24,34H,9-19H2,1-7H3,(H,33,37)(H,35,36)/t21-,22-,23+,24-,29-,30+,31+,32-/m0/s1