(2S,3S,4S,5R,6R)-6-{[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-{5-[(Carboxymethyl)amino]-5-oxo-2-pentanyl}-7-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
[CAS# 79254-98-1]

Identification

• Name: (2S,3S,4S,5R,6R)-6-{[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-{5-[(Carboxymethyl)amino]-5-oxo-2-pentanyl}-7-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
• Molecular Formula: C₃₂H₅₁NO₁₁
• Molecular Weight: 625.75
• CAS Registry Number: 79254-98-1
• SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
• InChI: 1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
• InChIKey: ABFZMYIIUREPLL-ASWJIRIHSA-N

Properties

• Density: 1.362g/cm³ (Cal.)
• Boiling point: 856.136°C at 760 mmHg (Cal.)
• Flash point: 471.574°C (Cal.)