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4518-70-1

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Basic Information
CAS No.: 4518-70-1
Name: Methyl corosolate
Article Data: 21
Molecular Structure:
Molecular Structure of 4518-70-1 (Methyl corosolate)
Formula: C31H50O4
Molecular Weight: 486.736
Synonyms: Urs-12-en-28-oicacid, 2a,3b-dihydroxy-, methyl ester (7CI,8CI);2a-Hydroxyursolic acid methyl ester;Methyl 2a-hydroxyursolate;Methylcorosolate;
Density: 1.112 g/cm3
Melting Point: 212-214 deg.
Boiling Point: 541.892 °C at 760 mmHg
Flash Point: 163.088 °C
PSA: 66.76000
LogP: 6.14870
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Specification

This chemical is called Methyl corosolate, and its systematic name is methyl (2α,3β)-2,3-dihydroxyolean-12-en-28-oate. With the molecular formula of C31H50O4, its molecular weight is 486.73. The CAS registry number of this chemical is 4518-70-1, and its product categories are Pentacyclic Triterpenes; Miscellaneous Natural Products.

Other characteristics of the Methyl corosolate can be summarised as followings: (1)ACD/LogP: 7.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 815145; (8)ACD/KOC (pH 7.4): 815145; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 139.924 cm3; (15)Molar Volume: 437.578 cm3; (16)Polarizability: 55.47×10-24cm3; (17)Surface Tension: 45.336 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 163.088 °C; (20)Enthalpy of Vaporization: 94.273 kJ/mol; (21)Boiling Point: 541.892 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: COC(=O)[C@@]35CC[C@](C)(C)C[C@H]5\C4=C\C[C@H]2[C@@](C)(CC[C@@H]1[C@]2(C)C[C@@H](O)[C@H](O)[C@@]1(C)C)[C@]4(C)CC3
2.InChI: InChI=1/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31-/m0/s1