(8S,9R,13R,16R,17R)-17-[(E,2R)-2,3-Dihydroxy-6-Methoxy-6-Methylhept-4-En-2-Yl]-3,16-Dihydroxy-4,9,13,14-Tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-7,8,12,15,16,17-Hexahydro-6H-Cyclopenta[a]Phenanthren-11-One
[CAS# 151703-09-2]

Identification

• Name: (8S,9R,13R,16R,17R)-17-[(E,2R)-2,3-Dihydroxy-6-Methoxy-6-Methylhept-4-En-2-Yl]-3,16-Dihydroxy-4,9,13,14-Tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-7,8,12,15,16,17-Hexahydro-6H-Cyclopenta[a]Phenanthren-11-One
• Synonyms: (8S,9R,13R,16R,17R)-17-[(E,1R)-1,2-Dihydroxy-5-Methoxy-1,5-Dimethyl-Hex-3-Enyl]-3,16-Dihydroxy-4,9,13,14-Tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-7,8,12,15,16,17-Hexahydro-6H-Cyclopenta[A]Phenanthren-11-One; (8S,9R,13R,16R,17R)-17-[(E,1R)-1,2-Dihydroxy-5-Methoxy-1,5-Dimethylhex-3-Enyl]-3,16-Dihydroxy-4,9,13,14-Tetramethyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-7,8,12,15,16,17-Hexahydro-6H-Cyclopenta[A]Phenanthren-11-One; (8S,9R,13R,16R,17R)-17-[(E,1R)-1,2-Dihydroxy-5-Methoxy-1,5-Dimethyl-Hex-3-Enyl]-3,16-Dihydroxy-4,9,13,14-Tetramethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-7,8,12,15,16,17-Hexahydro-6H-Cyclopenta[A]Phenanthren-11-One
• Molecular Formula: C₃₆H₅₄O₁₂
• Molecular Weight: 678.82
• CAS Registry Number: 151703-09-2
• SMILES: [C@]15(C([C@H]2[C@@](C(=O)C1)(C3=C(CC2)C(=C(O)C(=C3)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C)C)(C[C@@H](O)[C@@H]5[C@@](O)(C(O)\C=C\C(OC)(C)C)C)C)C
• InChI: 1S/C36H54O12/c1-17-18-9-10-23-33(4)14-20(38)30(36(7,45)24(39)11-12-32(2,3)46-8)34(33,5)15-25(40)35(23,6)19(18)13-21(26(17)41)47-31-29(44)28(43)27(42)22(16-37)48-31/h11-13,20,22-24,27-31,37-39,41-45H,9-10,14-16H2,1-8H3/b12-11+/t20-,22-,23+,24?,27-,28+,29-,30+,31-,33?,34-,35+,36+/m1/s1
• InChIKey: FSGJPKCVUUKVDV-IRFBWZKWSA-N

Properties

• Density: 1.341g/cm³ (Cal.)
• Boiling point: 871.214°C at 760 mmHg (Cal.)
• Flash point: 267.875°C (Cal.)