CAS No.74174-44-0,homobrassinolide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	74174-44-0
Name:	homobrassinolide
Article Data:	1

Formula:	C₂₉H₅₀O₆
Molecular Weight:	494.712
Synonyms:	B-Homo-7-oxastigmastan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha)-;6H-Benz[c]indeno[5,4-e]oxepin-6-one,1-(4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-,[1R-[1a(1S,4S),3ab,3ba,6ab,8b,9b,10aa,10bb,12aa]]-[partial]-;
Density:	1.131 g/cm³
Boiling Point:	642.985 °C at 760 mmHg
Flash Point:	203.248 °C
PSA:	107.22000
LogP:	3.78010

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Specification

The Homobrassinolide, with the CAS registry number 74174-44-0, is also known as B-Homo-7-oxastigmastan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha)-. It belongs to the product categories of Miscellaneous Natural Products; Bio-Pesticide. This chemical's molecular formula is C₂₉H₅₀O₆ and molecular weight is 494.70. What's more, its systematic name is (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one.

Physical properties of Homobrassinolide are: (1)ACD/LogP: 3.651; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 350.80; (6)ACD/BCF (pH 7.4): 350.80; (7)ACD/KOC (pH 5.5): 2308.65; (8)ACD/KOC (pH 7.4): 2308.65; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 107.22 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 135.89 cm³; (15)Molar Volume: 437.563 cm³; (16)Polarizability: 53.871×10^-24cm³; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.131 g/cm³; (19)Flash Point: 203.248 °C; (20)Enthalpy of Vaporization: 108.695 kJ/mol; (21)Boiling Point: 642.985 °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=C3OC[C@H]2[C@@H]1CC[C@@H]([C@@]1(C)CC[C@@H]2[C@@]4(C)C[C@@H](O)[C@@H](O)C[C@H]34)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C
(2)Std. InChI: InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1
(3)Std. InChIKey: HJIKODJJEORHMZ-NNPZUXBVSA-N