CAS No.514-07-8,(4aS,6aS,6aR,8aR,12aS,14aS,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4 a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	514-07-8
Name:	(4aS,6aS,6aR,8aR,12aS,14aS,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4 a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
Article Data:	7

Formula:	C₃₀H₄₈O
Molecular Weight:	424.711
Synonyms:	D-Friedoolean-14-en-3-one(7CI,8CI);Taraxerone (6CI);3(2H)-Picenone,1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4,4,6a,8a,11,11,12b,14b-octamethyl-,(4aR,6aR,8aR,12aR,12bS,14aR,14bR)-;3(2H)-Picenone,1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4,4,6a,8a,11,11,12b,14b-octamethyl-,[4aR-(4aa,6ab,8ab,12ab,12ba,14aa,14bb)]-;Skimmione;Taraxer-14-en-3-one;Taraxeron;D14-Taraxen-3-one;(4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-Octamethyl-1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicen-3(2H)-one;D-Friedoolean-14-en-3-one;
Density:	1.01 g/cm³
Melting Point:	241-243 °C
Boiling Point:	488.3 °C at760mmHg
Flash Point:	202.8°C
PSA:	17.07000
LogP:	8.37710

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Specification

The 27-Norolean-14-en-3-one, 13-methyl-, (13α)-, with the CAS registry number 514-07-8, is also known as D-Friedoolean-14-en-3-one. This chemical's molecular formula is C₃₀H₄₈O and molecular weight is 196.23. What's more, its systematic name is (4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicen-3(2H)-one.

Physical properties of 27-Norolean-14-en-3-one, 13-methyl-, (13α)- are: (1)ACD/LogP: 10.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.48; (4)ACD/LogD (pH 7.4): 10.48; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 130.52 cm³; (15)Molar Volume: 419.7 cm³; (16)Polarizability: 51.74×10^-24cm³; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.01 g/cm³; (19)Flash Point: 202.8 °C; (20)Enthalpy of Vaporization: 75.44 kJ/mol; (21)Boiling Point: 488.3 °C at 760 mmHg; (22)Vapour Pressure: 1.1E-09 mmHg at 25°C.

Uses of 27-Norolean-14-en-3-one, 13-methyl-, (13α)-: it can be used to produce taraxer-14-en-3b-ol by heating. It will need reagents Li, ethylene diamine with the reaction time of 2 hours. The yield is about 85%.

27-Norolean-14-en-3-one, 13-methyl-, (13α)- can be used to produce taraxer-14-en-3b-ol by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3C(C)(C)[C@@H]4CC[C@]2(C/1=C/C[C@]5(CCC(C)(C)C[C@H]5[C@@]\1(CC[C@@H]2[C@@]4(C)CC3)C)C)C
(2)InChI: InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1
(3)InChIKey: DBCAVZSSFGIHQZ-YLAYQGCQSA-N