Name: Euscaphic acid
SKU: 53155-25-2

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Basic Information

Molecular Structure:
CAS No.:	53155-25-2
Name:	Euscaphic acid
Article Data:	9

Formula:	C₃₀H₄₈O₅
Molecular Weight:	488.708
Synonyms:	Euscapic acid;Euscophic acid;Jacarandic acid;Urs-12-en-28-oic acid, 2, 3, 19-trihydroxy-, (2α, 3α)-;Acuminatic acid;
EINECS:	200-258-5
Density:	1.19 g/cm³
Melting Point:	262-264 °C(Solv: chloroform (67-66-3); methanol (67-56-1))
Boiling Point:	602.7 °C at 760 mmHg
Flash Point:	332.3 °C
PSA:	97.99000
LogP:	5.17520

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Specification

The Euscaphic acid, with the CAS registry number 53155-25-2, is also known as Urs-12-en-28-oic acid, 2, 3, 19-trihydroxy-, (2α, 3α)-. This chemical's molecular formula is C₃₀H₄₈O₅ and molecular weight is 488.704. What's more, its IUPAC name is (1R, 2R, 4αS, 6αR, 6αS, 6βR, 8αR, 10S, 11R, 12αR, 14βS)-1, 10, 11-Trihydroxy-1, 2, 6α, 6β, 9, 9, 12α-heptamethyl-2, 3, 4, 5, 6, 6α, 7, 8, 8α, 10, 11, 12, 13, 14β-tetradecahydropicene-4α-carboxylic acid. Besides, this chemical is isolated from medicinal plant, Euscaphis japonica Pax..

Physical properties about Euscaphic acid are: (1)ACD/LogP: 6.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.13; (4)ACD/LogD (pH 7.4): 3.33; (5)ACD/BCF (pH 5.5): 2563.32; (6)ACD/BCF (pH 7.4): 40.57; (7)ACD/KOC (pH 5.5): 4720.4; (8)ACD/KOC (pH 7.4): 74.71; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 136.6 cm³; (15)Molar Volume: 410.6 cm³; (16)Polarizability: 54.15×10^-24 cm³; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 332.3 °C; (20)Enthalpy of Vaporization: 102.86 kJ/mol; (21)Boiling Point: 602.7 °C at 760 mmHg; (22)Vapour Pressure: 4.86E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)[C@]54CC[C@]3(C)/C(=C\C[C@H]2[C@@]3(C)CC[C@@H]1[C@]2(C)C[C@@H](O)[C@@H](O)[C@]1(C)C)[C@@H]4[C@](C)(O)[C@H](C)CC5
(2) InChI: InChI=1/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1
(3) InChIKey: OXVUXGFZHDKYLS-QUFHAEKXBJ