4-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-Trihydroxy-10,13-Dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxy-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]-5H-Furan-2-One
[CAS# 3981-16-6]

Identification

• Name: 4-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-Trihydroxy-10,13-Dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxy-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]-5H-Furan-2-One
• Synonyms: 4-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-Trihydroxy-10,13-Dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Oxan-2-Yl]Oxy-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One; 4-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-Trihydroxy-10,13-Dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One; 4-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-Trihydroxy-10,13-Dimethyl-3-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One
• Molecular Formula: C₂₉H₄₄O₁₀
• Molecular Weight: 552.66
• CAS Registry Number: 3981-16-6
• SMILES: [C@]25([C@@]([C@@H](C1=CC(=O)OC1)CC2)([C@H](O)C[C@@H]6[C@]4(CC[C@H](O[C@H]3[C@@H]([C@H](O)[C@H]([C@@H](O3)C)O)O)C[C@]4(CC[C@@H]56)O)C)C)O
• InChI: 1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
• InChIKey: VRDSLDHRGHMDAC-KDCJLTIJSA-N

Properties

• Density: 1.418g/cm³ (Cal.)
• Boiling point: 759.781°C at 760 mmHg (Cal.)
• Flash point: 247.186°C (Cal.)