Name: Quillaic acid
SKU: 631-01-6

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Basic Information

Molecular Structure:
CAS No.:	631-01-6
Name:	Quillaic acid
Article Data:	13

Formula:	C₃₀H₄₆O₅
Molecular Weight:	486.692
Synonyms:	Olean-12-en-28-oicacid, 3b,16a-dihydroxy-23-oxo- (6CI,7CI,8CI);Quillaja sapogenin;
EINECS:	211-149-8
Density:	1.188 g/cm³
Melting Point:	294℃
Boiling Point:	613.275 °C at 760 mmHg
Flash Point:	338.716 °C
PSA:	94.83000
LogP:	5.38340

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Specification

The Olean-12-en-28-oicacid, 3,16-dihydroxy-23-oxo-, (3b,4a,16a)-, with the CAS registry number 631-01-6, is also known as Quillaic acid. Its EINECS registry number is 211-149-8. This chemical's molecular formula is C₃₀H₄₆O₅ and molecular weight is 486.68. What's more, its systematic name is called (3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid.

Physical properties about Olean-12-en-28-oicacid, 3,16-dihydroxy-23-oxo-, (3b,4a,16a)- are: (1)ACD/LogP: 6.067; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.91; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 1670.36; (6)ACD/BCF (pH 7.4): 26.79; (7)ACD/KOC (pH 5.5): 3306.30; (8)ACD/KOC (pH 7.4): 53.03; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 94.83 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 135.433 cm³; (15)Molar Volume: 409.695 cm³; (16)Polarizability: 53.69×10^-24cm³; (17)Surface Tension: 52.147 dyne/cm; (18)Density: 1.188 g/cm³; (19)Flash Point: 338.716 °C; (20)Enthalpy of Vaporization: 104.383 kJ/mol; (21)Boiling Point: 613.275 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@]35[C@H](C\2=C\C[C@@H]1[C@@]4([C@@H](CC[C@]1([C@]/2(C)C[C@H]3O)C)[C@@](C=O)(C)[C@@H](O)CC4)C)CC(C)(C)CC5
(2) InChI: InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
(3) InChIKey: MQUFAARYGOUYEV-UAWZMHPWSA-N