(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,14b-hexamethyl-14-oxidanylidene-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Systemtic Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,14b-hexamethyl-14-oxidanylidene-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,14b-hexamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C41H60O16 MolecularWeight: 808.9055

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)C(=O)O)C)C)C)C

Isomeric SMILES

C[C@]12CC[C@@H](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)C(=O)O

InChI

InChI=1S/C41H60O16/c1-37(2)21-8-12-41(6)31(20(42)16-19-18-15-17(32(48)49)7-10-38(18,3)13-14-40(19,41)5)39(21,4)11-9-22(37)54-36-30(26(46)25(45)29(56-36)34(52)53)57-35-27(47)23(43)24(44)28(55-35)33(50)51/h16-18,21-31,35-36,43-47H,7-15H2,1-6H3,(H,48,49)(H,50,51)(H,52,53)/t17-,18+,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,35-,36-,38+,39-,40+,41+/m0/s1