5-[[(3S,5R,8R,9S,10S,13R,17S)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[a]Phenanthren-3-Yl]Oxycarbonylmethylcarbamoyl]Pentanoic Acid
[CAS# 81072-21-1]

Identification

• Name: 5-[[(3S,5R,8R,9S,10S,13R,17S)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[a]Phenanthren-3-Yl]Oxycarbonylmethylcarbamoyl]Pentanoic Acid
• Synonyms: 6-[[2-[[(3S,5R,8R,9S,10S,13R,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Oxo-Ethyl]Amino]-6-Oxo-Hexanoic Acid; 6-[[2-[[(3S,5R,8R,9S,10S,13R,17R)-14-Hydroxy-17-(5-Keto-2H-Furan-3-Yl)-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Keto-Ethyl]Amino]-6-Keto-Hexanoic Acid; Card-20(22)-Enolide, 3-((((5-Carboxy-1-Oxopentyl)Amino)Acetyl)Oxy)-14-Hydroxy-, (3Beta,5Beta)
• Molecular Formula: C₃₁H₄₅NO₈
• Molecular Weight: 559.70
• CAS Registry Number: 81072-21-1
• SMILES: [C@H]13[C@@H]([C@@]2([C@H](CC1)C[C@@H](OC(=O)CNC(=O)CCCCC(=O)O)CC2)C)CC[C@]4(C3(O)CC[C@@H]4C5=CC(OC5)=O)C
• InChI: 1S/C31H45NO8/c1-29-12-9-21(40-28(37)17-32-25(33)5-3-4-6-26(34)35)16-20(29)7-8-24-23(29)10-13-30(2)22(11-14-31(24,30)38)19-15-27(36)39-18-19/h15,20-24,38H,3-14,16-18H2,1-2H3,(H,32,33)(H,34,35)/t20-,21+,22-,23+,24-,29+,30-,31?/m1/s1
• InChIKey: BJXQEBZDXJGTGH-GIFLSGSOSA-N

Properties

• Density: 1.272g/cm³ (Cal.)
• Boiling point: 765.683°C at 760 mmHg (Cal.)
• Flash point: 416.87°C (Cal.)