(2S,3S,4S,5R,6S)-6-[[(10R,13S)-10,13-Dimethyl-3,17-Dioxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[a]Phenanthren-4-Yl]Oxy]-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
[CAS# 102848-54-4]

Identification

• Name: (2S,3S,4S,5R,6S)-6-[[(10R,13S)-10,13-Dimethyl-3,17-Dioxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[a]Phenanthren-4-Yl]Oxy]-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6S)-6-[[(10R,13S)-10,13-Dimethyl-3,17-Dioxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-4-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-6-[[(10R,13S)-10,13-Dimethyl-3,17-Dioxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-4-Yl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-6-[[(10R,13S)-3,17-Diketo-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-4-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₂₅H₃₄O₉
• Molecular Weight: 478.54
• CAS Registry Number: 102848-54-4
• SMILES: [C@]35(C2C(C1[C@@](C(=O)CC1)(CC2)C)CCC3=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)C(=O)CC5)C
• InChI: 1S/C25H34O9/c1-24-10-8-15(26)20(33-23-19(30)17(28)18(29)21(34-23)22(31)32)14(24)4-3-11-12-5-6-16(27)25(12,2)9-7-13(11)24/h11-13,17-19,21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11?,12?,13?,17-,18-,19+,21-,23+,24+,25-/m0/s1
• InChIKey: JIKFCHILHFFTSH-NRIFOQJISA-N

Properties

• Density: 1.428g/cm³ (Cal.)
• Boiling point: 729.253°C at 760 mmHg (Cal.)
• Flash point: 247.426°C (Cal.)