(1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-Acetyloxy-1,11-Dihydroxy-10-Methyl-17-[(2R)-6-Methyl-5-Methylideneheptan-2-Yl]-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthrene-13-Carboxylic Acid
[CAS# 153698-90-9]

Identification

• Name: (1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-Acetyloxy-1,11-Dihydroxy-10-Methyl-17-[(2R)-6-Methyl-5-Methylideneheptan-2-Yl]-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthrene-13-Carboxylic Acid
• Synonyms: (1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-Acetoxy-17-[(1R)-1,5-Dimethyl-4-Methylene-Hexyl]-1,11-Dihydroxy-10-Methyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-13-Carboxylic Acid; (1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-Acetoxy-17-[(1R)-1,5-Dimethyl-4-Methylenehexyl]-1,11-Dihydroxy-10-Methyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-13-Carboxylic Acid; (1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-Acetoxy-1,11-Dihydroxy-17-[(1R)-4-Isopropyl-1-Methyl-Pent-4-Enyl]-10-Methyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-13-Carboxylic Acid
• Molecular Formula: C₃₀H₄₆O₆
• Molecular Weight: 502.69
• CAS Registry Number: 153698-90-9
• SMILES: [C@]24([C@H]([C@@H]1CC=C3[C@@]([C@H]1[C@@H](C2)O)([C@H](C[C@H](OC(=O)C)C3)O)C)CC[C@@H]4[C@@H](CCC(=C)C(C)C)C)C(=O)O
• InChI: 1S/C30H46O6/c1-16(2)17(3)7-8-18(4)23-11-12-24-22-10-9-20-13-21(36-19(5)31)14-26(33)29(20,6)27(22)25(32)15-30(23,24)28(34)35/h9,16,18,21-27,32-33H,3,7-8,10-15H2,1-2,4-6H3,(H,34,35)/t18-,21-,22+,23-,24+,25-,26+,27-,29-,30+/m1/s1
• InChIKey: KXIOSDNSPNDLOE-MVCBVGLWSA-N

Properties

• Density: 1.168g/cm³ (Cal.)
• Boiling point: 623.827°C at 760 mmHg (Cal.)
• Flash point: 195.642°C (Cal.)