[2-[[(3S,4R,4aS,6aS,6aR,6bS,8aS,12aR,14aR,14bS)-3,4,6a,6a,9,9,14b-heptamethyl-8a-oxidanyl-1,2,3,4a,5,6,6b,7,8,10,11,12,12a,13,14,14a-hexadecahydropicen-4-yl]methyl]-4-sulfooxy-phenyl] hydrogen sulfate

Systemtic Name: [2-[[(3S,4R,4aS,6aS,6aR,6bS,8aS,12aR,14aR,14bS)-3,4,6a,6a,9,9,14b-heptamethyl-8a-oxidanyl-1,2,3,4a,5,6,6b,7,8,10,11,12,12a,13,14,14a-hexadecahydropicen-4-yl]methyl]-4-sulfooxy-phenyl] hydrogen sulfate Openeye Name: [2-[[(3S,4R,4aS,6aS,6aR,6bS,8aS,12aR,14aR,14bS)-8a-hydroxy-3,4,6a,6a,9,9,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,10,11,12,12a,13,14,14a-hexadecahydropicen-4-yl]methyl]-4-sulfooxy-phenyl] hydrogen sulfate CAS Name: sulfuric acid [2-[[(3S,4R,4aS,6aS,6aR,6bS,8aS,12aR,14aR,14bS)-8a-hydroxy-3,4,6a,6a,9,9,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,10,11,12,12a,13,14,14a-hexadecahydropicen-4-yl]methyl]-4-sulfooxyphenyl] ester IUPAC Name: [2-[[(3S,4R,4aS,6aS,6aR,6bS,8aS,12aR,14aR,14bS)-8a-hydroxy-3,4,6a,6a,9,9,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,10,11,12,12a,13,14,14a-hexadecahydropicen-4-yl]methyl]-4-sulfooxyphenyl] hydrogen sulfate Traditional Name: sulfuric acid [2-[[(3S,4R,4aS,6aS,6aR,6bS,8aS,12aR,14aR,14bS)-8a-hydroxy-3,4,6a,6a,9,9,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,10,11,12,12a,13,14,14a-hexadecahydropicen-4-yl]methyl]-4-sulfoxy-phenyl] ester Formula: C36H56O9S2 MolecularWeight: 696.95444

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2(C3CCC4(C5CCCC(C5(CCC4C3(CCC2C1(C)CC6=C(C=CC(=C6)OS(=O)(=O)O)OS(=O)(=O)O)C)O)(C)C)C)C

Isomeric SMILES

C[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]5CCCC([C@@]5(CC[C@H]4[C@@]3(CC[C@H]2[C@]1(C)CC6=C(C=CC(=C6)OS(=O)(=O)O)OS(=O)(=O)O)C)O)(C)C)C)C

InChI

InChI=1S/C36H56O9S2/c1-23-12-17-32(4)27-13-19-34(6)28(15-20-36(37)30(34)9-8-16-31(36,2)3)33(27,5)18-14-29(32)35(23,7)22-24-21-25(44-46(38,39)40)10-11-26(24)45-47(41,42)43/h10-11,21,23,27-30,37H,8-9,12-20,22H2,1-7H3,(H,38,39,40)(H,41,42,43)/t23-,27+,28-,29+,30+,32+,33+,34-,35+,36-/m0/s1