(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[[(2R,6aR,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-2-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,4R,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[[(2R,6aR,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-2-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,4R,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[[(2R,6aR,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-2-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4R,5R,6R)-6-[[(2R,3R,4R,5S,6S)-2-[[(2R,6aR,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-2-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[[(2R,6aR,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-2-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[[(2R,6aR,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-2-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C42H62O15 MolecularWeight: 806.93268

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(CC2(C1CCC3(C2C=CC4=C5CC(CCC5(CCC43C)C)(C)C(=O)O)C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C

Isomeric SMILES

C[C@]12CC[C@](CC1=C3C=CC4[C@](C3(CC2)C)(CCC5[C@@]4(C[C@@H](CC5(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)(C)C(=O)O

InChI

InChI=1S/C42H62O15/c1-37(2)16-19(54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49)17-40(5)22(37)10-11-42(7)23(40)9-8-20-21-18-39(4,36(52)53)13-12-38(21,3)14-15-41(20,42)6/h8-9,19,22-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t19-,22?,23?,24-,25+,26+,27-,28-,29+,30+,31-,34+,35-,38-,39+,40+,41?,42-/m1/s1