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| CAS No.: | 33159-27-2 |
|---|---|
| Name: | Ecabet |
| Molecular Structure: | |
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| Formula: | C20H28O5S |
| Molecular Weight: | 380.505 |
| Synonyms: | Abietic acid, dehydro-6-sulfo- (6CI);Podocarpa-8,11,13-trien-15-oicacid, 13-isopropyl-12-sulfo- (8CI);12-Sulfodehydroabietic acid; |
| Density: | 1.241 g/cm3 |
| PSA: | 100.05000 |
| LogP: | 5.23240 |
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Specification
The Ecabet, with the CAS registry number 33159-27-2, is also known as 12-Sulfoabieta-8(14),9(11),12-trien-18-oic acid. This chemical's molecular formula is C20H28O5S and molecular weight is 380.502. What's more, its IUPAC name is called (1R,4αS,10αR)-1,4α-Dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10α-hexahydrophenanthrene-1-carboxylic acid. The classification codes are Anti-infective Agents; Anti-ulcer Agents; Anticarcinogenic Agents; Antineoplastic Agents; Enzyme Inhibitors; Gastrointestinal Agents; Protease Inhibitors; Protective Agents.
Physical properties about Ecabet are: (1)ACD/LogP: 4.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): -0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 78.05 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 99.45 cm3; (15)Molar Volume: 306.5 cm3; (16)Surface Tension: 48.1 dyne/cm; (17)Density: 1.241 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)c1c(cc2c(c1)[C@@]3([C@@H](CC2)[C@@](C(=O)O)(C)CCC3)C)C(C)C
(2) InChI: InChI=1/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1
(3) InChIKey: IWCWQNVIUXZOMJ-MISYRCLQBD