23-Hydroxybetulinic acid CAS NO.85999-40-2

The IUPAC name of 23-Hydroxybetulinic acid is (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid. With the CAS registry number 85999-40-2, it is also named as 3β,23-Dihydroxylup-20(29)-en-28-oic acid. The product's category is Miscellaneous Natural Products. In addition, its molecular formula is C₃₀H₄₈O₄ and its molecular weight is 472.7.

The other characteristics of 23-Hydroxybetulinic acid can be summarized as: (1)ACD/LogP: 6.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.197; (4)ACD/LogD (pH 7.4): 3.393; (5)ACD/BCF (pH 5.5): 3109.065; (6)ACD/BCF (pH 7.4): 48.874; (7)ACD/KOC (pH 5.5): 5927.353; (8)ACD/KOC (pH 7.4): 93.178; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 77.76 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 134.7 cm³; (15)Molar Volume: 427.377 cm³; (16)Polarizability: 53.399×10^-24cm³; (17)Surface Tension: 43.137 dyne/cm; (18)Density: 1.106 g/cm³; (19)Flash Point: 322.11 °C; (20)Enthalpy of Vaporization: 100.448 kJ/mol; (21)Boiling Point: 585.787 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O
(2)InChI: InChI=1/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20-,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1
(3)InChIKey: HXWLKAXCQLXHML-OYWAOYQPBH
(4)Std. InChI: InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20-,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1
(5)Std. InChIKey: HXWLKAXCQLXHML-OYWAOYQPSA-N

The IUPAC name of 23-Hydroxybetulinic acid is (1R,3aS,5aR,5bR,8R,9S,11aR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid. With the CAS registry number 85999-40-2, it is also named as 3β,23-Dihydroxylup-20(29)-en-28-oic acid. The product's category is Miscellaneous Natural Products. In addition, its molecular formula is C₃₀H₄₈O₄ and its molecular weight is 472.7.

The other characteristics of 23-Hydroxybetulinic acid can be summarized as: (1)ACD/LogP: 6.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.197; (4)ACD/LogD (pH 7.4): 3.393; (5)ACD/BCF (pH 5.5): 3109.065; (6)ACD/BCF (pH 7.4): 48.874; (7)ACD/KOC (pH 5.5): 5927.353; (8)ACD/KOC (pH 7.4): 93.178; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 77.76 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 134.7 cm³; (15)Molar Volume: 427.377 cm³; (16)Polarizability: 53.399×10^-24cm³; (17)Surface Tension: 43.137 dyne/cm; (18)Density: 1.106 g/cm³; (19)Flash Point: 322.11 °C; (20)Enthalpy of Vaporization: 100.448 kJ/mol; (21)Boiling Point: 585.787 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O
(2)InChI: InChI=1/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20-,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1
(3)InChIKey: HXWLKAXCQLXHML-OYWAOYQPBH
(4)Std. InChI: InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20-,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1
(5)Std. InChIKey: HXWLKAXCQLXHML-OYWAOYQPSA-N