Name: 3,6,7,12-tetrahydroxycholanoic acid
SKU: 63266-88-6

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Basic Information

Molecular Structure:
CAS No.:	63266-88-6
Name:	3,6,7,12-tetrahydroxycholanoic acid

Formula:	C₂₄H₄₀O₆
Molecular Weight:	424.578
Synonyms:	3,6,7,12-THCA;(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;3,6,7,12-Tetrahydroxycholanoic acid;3alpha,6beta,7beta,12alpha-Tetrahydroxy-5alpha-cholanoic acid;
Density:	1.242 g/cm³
Boiling Point:	602.5 °C at 760 mmHg
Flash Point:	332.2 °C
PSA:	118.22000
LogP:	2.41950

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Specification

The 3,6,7,12-Tetrahydroxycholanoic acid, with the CAS registry number 63266-88-6, is also known as 3,6,7,12-THCA. This chemical's molecular formula is C₂₄H₄₀O₆ and molecular weight is 424.57. Its systematic name is called Cholan-24-oic acid, 3,6,7,12-tetrahydroxy-.

Physical properties of 3,6,7,12-Tetrahydroxycholanoic acid: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.95; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1.98; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.17; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 8; (12)Index of Refraction: 1.574; (13)Molar Refractivity: 112.83 cm³; (14)Molar Volume: 341.8 cm³; (15)Surface Tension: 56.2 dyne/cm; (16)Density: 1.242 g/cm³; (17)Flash Point: 332.2 °C; (18)Enthalpy of Vaporization: 102.83 kJ/mol; (19)Boiling Point: 602.5 °C at 760 mmHg; (20)Vapour Pressure: 4.99E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC[C@H]([C@H]3CC[C@H]2[C@@H]1C(O)C(O)C4CC(O)CC[C@]4(C)[C@H]1CC(O)[C@@]23C)C
(2)InChI: InChI=1/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13?,14-,15+,16+,17?,18?,20+,21?,22?,23-,24-/m1/s1
(3)InChIKey: COCMFMBNEAMQMA-OPIZJWLHBI