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Urs-20(30)-en-3-ol,3-acetate, (3b,18a,19a)- (6426-43-3)

Identification
Name:Urs-20(30)-en-3-ol,3-acetate, (3b,18a,19a)-
Synonyms:Pyrethrol,acetate (7CI);Taraxasterol acetate (6CI);Urs-20(30)-en-3-ol, acetate, (3b,18a,19a)- (9CI);20-Methylenetaraxastan-3b-ol acetate;20-Methylenetaraxastan-3b-yl acetate;3b-Acetoxy-20-methylenetaraxastane;Isolactucerol acetate;NSC 401400;Saussurol acetate;Taraxasteryl acetate;
CAS:6426-43-3
Molecular Formula: C32H52O2
Molecular Weight: 468.761
InChI: InChI=1/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32?/m1/s1
Molecular Structure: (C32H52O2) Pyrethrol,acetate (7CI);Taraxasterol acetate (6CI);Urs-20(30)-en-3-ol, acetate, (3b,18a,19a)- (9CI);...
Properties
Density:1.016 g/cm3
Refractive index:1.525
Specification:

The Taraxasterol acetate, with the CAS registry number 6426-43-3, is also known as (3β,18α,19α)-Urs-20(30)-en-3-yl acetate. This chemical's molecular formula is C32H52O2 and molecular weight is 468.75. Its IUPAC name is called [(3S,4aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate.

Physical properties of Taraxasterol acetate: (1)ACD/LogP: 11.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 12; (4)ACD/LogD (pH 7.4): 12; (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: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.525; (13)Molar Refractivity: 141.311 cm3; (14)Molar Volume: 461.351 cm3; (15)Surface Tension: 37.901 dyne/cm; (16)Density: 1.016 g/cm3; (17)Flash Point: 254.765 °C; (18)Enthalpy of Vaporization: 77.189 kJ/mol; (19)Boiling Point: 502.788 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)C
(2)Isomeric SMILES: C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CCC4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)C
(3)InChI: InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32?/m1/s1
(4)InChIKey: SFEUTIOWNUGQMZ-VDJWUHLSSA-N

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