Name: PONASTERONE A
SKU: 13408-56-5

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Basic Information

Molecular Structure:
CAS No.:	13408-56-5
Name:	PONASTERONE A
Article Data:	8

Formula:	C₂₇H₄₄O₆
Molecular Weight:	464.643
Synonyms:	5b-Cholest-7-en-6-one, 2b,3b,14,20,22-pentahydroxy-, (22R)- (8CI);25-Deoxyecdysterone;Ponasterone A;
Density:	1.22 g/cm³
Melting Point:	259-260° (dec)
Boiling Point:	640.5 °C at 760 mmHg
Flash Point:	355.2 °C
Appearance:	White Solid
PSA:	118.22000
LogP:	2.73910

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Specification

The Ponasterone A is an organic compound with the formula C₂₇H₄₄O₆. The IUPAC name of this chemical is (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one. With the CAS registry number 13408-56-5, it is also named as 25-Deoxy-20-hydroxyecdysone. The product's category is Steroids.

Physical properties about Ponasterone A are: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 8.86; (6)ACD/BCF (pH 7.4): 8.86; (7)ACD/KOC (pH 5.5): 165.88; (8)ACD/KOC (pH 7.4): 165.88; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 63.22 Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 126.24 cm³; (15)Molar Volume: 378.1 cm³; (16)Polarizability: 50.04×10^-24cm³; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.22 g/cm³; (19)Flash Point: 355.2 °C; (20)Enthalpy of Vaporization: 108.33 kJ/mol; (21)Boiling Point: 640.5 °C at 760 mmHg; (22)Vapour Pressure: 4.19E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1\C=C3/[C@@H]([C@]2(C[C@H](O)[C@H](O)C[C@@H]12)C)CC[C@]4([C@@]3(O)CC[C@@H]4[C@](O)(C)[C@H](O)CCC(C)C)C
(2)InChI: InChI=1/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
(3)InChIKey: PJYYBCXMCWDUAZ-JJJZTNILBL
(4)Std. InChI: InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
(5)Std. InChIKey: PJYYBCXMCWDUAZ-JJJZTNILSA-N