(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid, 2-aminoacetic acid, (2S)-2-amino-4-methylsulfanyl-butanoic acid, (2R)-2-amino-3-sulfanyl-propanoic acid
[CAS# 88863-96-1]

Identification

• Name: (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid, 2-aminoacetic acid, (2S)-2-amino-4-methylsulfanyl-butanoic acid, (2R)-2-amino-3-sulfanyl-propanoic acid
• Synonyms: Stronger neominophagen C; α-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-D-glucopyranuronosyl-, mixt. with L-cysteine, glycine and DL-methionine
• Molecular Formula: C₅₂H₈₅N₃O₂₂S₂
• Molecular Weight: 1168.37
• CAS Registry Number: 88863-96-1
• SMILES: O=C(O)CN.O=C(O)[C@@H](N)CS.O=C(O)[C@@H](N)CCSC.O=C(O)[C@H]7O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]6O[C@@H]2C(C)(C)[C@@H]3CC[C@@]1(C)[C@]5(C(=C/C(=O)[C@@H]1[C@@]3(C)CC2)\[C@@H]4C[C@](C(=O)O)(C)CC[C@]4(C)CC5)C)C(=O)O)[C@H](O)[C@@H](O)[C@H]7O
• InChI: 1S/C42H62O16.C5H11NO2S.C3H7NO2S.C2H5NO2/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;1-9-3-2-4(6)5(7)8;4-2(1-7)3(5)6;3-1-2(4)5/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);4H,2-3,6H2,1H3,(H,7,8);2,7H,1,4H2,(H,5,6);1,3H2,(H,4,5)/t19-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;4-;2-;/m000./s1
• InChIKey: IDQMDQWHGOWMKX-KBBWGOFYSA-N

Properties

• Boiling point: 971.4°C at 760 mmHg (Cal.)
• Flash point: 288.1°C (Cal.)