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| CAS No.: | 58546-34-2 |
|---|---|
| Name: | Cucurbitacin IIA |
| Molecular Structure: | |
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| Formula: | C32H50O8 |
| Molecular Weight: | 562.73 |
| Synonyms: | 19-Norlanost-5-ene-11,22-dione,25- (acetyloxy)-2,3,16,20-tetrahydroxy-9-methyl-,(2a,3R,9a,10R,16R)-;Hemslecin A; |
| Density: | 1.22 g/cm3 |
| Boiling Point: | 679.1 °C at 760 mmHg |
| Flash Point: | 209.7 °C |
| PSA: | 141.36000 |
| LogP: | 3.51510 |
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Specification
The Cucurbitacin IIA, with the CAS registry number of 58546-34-2, is also known as Hemslecin A. This chemical's molecular formula is C32H50O8 and molecular weight is 562.73. What's more, its IUPAC name is [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S, 3S, 8S, 9R, 10R, 13R, 14S, 16R, 17R)-2, 3, 16-trihydroxy-4, 4, 9, 13, 14-pentamethyl-11-oxo-1, 2, 3, 7, 8, 10, 12, 15, 16, 17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate.
Physical properties about Cucurbitacin IIA are: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 81.46; (6)ACD/BCF (pH 7.4): 81.46; (7)ACD/KOC (pH 5.5): 811.8; (8)ACD/KOC (pH 7.4): 811.8; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 97.36 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 149.87 cm3; (15)Molar Volume: 461 cm3; (16)Surface Tension: 53.5 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 209.7 °C; (19)Enthalpy of Vaporization: 114.02 kJ/mol; (20)Boiling Point: 679.1 °C at 760 mmHg; (21)Vapour Pressure: 2.3E-21 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)CCC(=O)[C@](O)([C@H]2[C@H](O)C[C@]3([C@@H]4C/C=C1/C(C)(C)[C@H](O)[C@@H](O)C[C@H]1[C@@]4(C(=O)C[C@]23C)C)C)C)C
(2) InChI: InChI=1/C32H50O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25-26,34-35,38-39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
(3) InChIKey: LKYNAQSYQLFTCM-GYXNDICUBI