(2S,3S,4S,5R,6R)-6-{[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-{(2R)-5-[(Carboxymethyl)amino]-5-oxo-2-pentanyl}-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-3,4,5-tri hydroxytetrahydro-2H-pyran-2-carboxylic acid
[CAS# 99794-78-2]

Identification

• Name: (2S,3S,4S,5R,6R)-6-{[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-{(2R)-5-[(Carboxymethyl)amino]-5-oxo-2-pentanyl}-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-3,4,5-tri hydroxytetrahydro-2H-pyran-2-carboxylic acid
• Molecular Formula: C₃₂H₅₁NO₁₂
• Molecular Weight: 641.75
• CAS Registry Number: 99794-78-2
• SMILES: OC(=O)CNC(=O)CC[C@@H](C)[C@H]5CC[C@@H]4[C@]5(C)[C@@H](O)C[C@H]2[C@H]4[C@H](O)C[C@@H]3C[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC[C@]23C
• InChI: 1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
• InChIKey: BWWWIHHYPYDOJQ-VXRFQTOZSA-N

Properties

• Density: 1.404g/cm³ (Cal.)
• Boiling point: 889.972°C at 760 mmHg (Cal.)
• Flash point: 492.038°C (Cal.)