L-Phenylalanine, N-[(3b)-3-hydroxy-28-oxoolean-12-en-28-yl]- (851475-44-0)

The N-[(3beta)-3-Hydroxy-28-oxoolean-12-en-28-yl]-L-phenylalanine with cas registry number of 851475-44-0, belongs to the following product categorie: Pentacyclic Triterpenes. It has the systematic name of N-[(3beta)-3-hydroxy-28-oxoolean-12-en-28-yl]-L-phenylalanine.

Physical properties about this chemical are: (1)ACD/LogP: 10.12; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.9; (4)ACD/LogD (pH 7.4): 6.52; (5)ACD/BCF (pH 5.5): 174761.38; (6)ACD/BCF (pH 7.4): 7316.93; (7)ACD/KOC (pH 5.5): 46013.54; (8)ACD/KOC (pH 7.4): 1926.5; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 86.63 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 175.92 cm³; (15)Molar Volume: 526 cm³; (16)Polarizability: 69.74×10^-24cm³; (17)Surface Tension: 50.5 dyne/cm; (18)Enthalpy of Vaporization: 111.5 kJ/mol; (19)Vapour Pressure: 3.21E-22 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)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)N[C@@H](Cc6ccccc6)C(=O)O)C)C)(C)C)O;
(2)InChI: InChI=1/C39H57NO4/c1-34(2)19-21-39(33(44)40-28(32(42)43)23-25-11-9-8-10-12-25)22-20-37(6)26(27(39)24-34)13-14-30-36(5)17-16-31(41)35(3,4)29(36)15-18-38(30,37)7/h8-13,27-31,41H,14-24H2,1-7H3,(H,40,44)(H,42,43)/t27-,28-,29-,30+,31-,36-,37+,38+,39-/m0/s1;
(3)InChIKey: FYVHPADZKHBHBV-KCBOUSQHBZ;
(4)Std. InChI: InChI=1S/C39H57NO4/c1-34(2)19-21-39(33(44)40-28(32(42)43)23-25-11-9-8-10-12-25)22-20-37(6)26(27(39)24-34)13-14-30-36(5)17-16-31(41)35(3,4)29(36)15-18-38(30,37)7/h8-13,27-31,41H,14-24H2,1-7H3,(H,40,44)(H,42,43)/t27-,28-,29-,30+,31-,36-,37+,38+,39-/m0/s1;
(5)Std. InChIKey: FYVHPADZKHBHBV-KCBOUSQHSA-N