barogenin

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IUPAC Name :(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
InChI :InChI=1/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,25-,26-,27-/m0/s1
Std.InChI: InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,25-,26-,27-/m0/s1
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InChIKey :GDKGOXUWEBGZBY-CEEFRGMYBT
Std.InChIKey: GDKGOXUWEBGZBY-CEEFRGMYSA-N
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SMILES :C[C@@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO
Molar Refractivity :121.74 ± 0.4 cm3 (est)
Parachor :1000.2 ± 6.0 cm3 (est)
Index of Refraction :1.549 ± 0.03 (est)
Surface Tension :46.8 ± 5.0 dyne/cm (est)
Density :1.12 ± 0.1 g/cm3 (est)
Polarizability :48.26 ± 0.5 10-24cm3 (est)