[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-[(2R,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-(phenylcarbonyloxy)-2-(phenylcarbonyloxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-7-(phenylcarbonyloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate

Systemtic Name: [(3aS,4R,6S,7R,7aS)-2,2-dimethyl-6-[(2R,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-(phenylcarbonyloxy)-2-(phenylcarbonyloxymethyl)-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-7-(phenylcarbonyloxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate Openeye Name: [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3R,4S,5R,6R)-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2-tetradecylhexadecoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-tribenzyloxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate CAS Name: benzoic acid [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[[(2R,3R,4S,5R,6R)-5-benzoyloxy-2-(benzoyloxymethyl)-4-[[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)-2-oxanyl]oxy]-6-(2-tetradecylhexadecoxy)-3-oxanyl]oxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl ester IUPAC Name: [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3R,4S,5R,6R)-5-benzoyloxy-2-(benzoyloxymethyl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(2-tetradecylhexadecoxy)oxan-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate Traditional Name: benzoic acid [(3aS,4R,6S,7R,7aS)-7-benzoyloxy-6-[(2R,3R,4S,5R,6R)-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2-myristylhexadecoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-tribenzoxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl ester Formula: C100H130O19 MolecularWeight: 1636.0908

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC1C(C(C(C(O1)COC(=O)C2=CC=CC=C2)OC3C(C4C(C(O3)COC(=O)C5=CC=CC=C5)OC(O4)(C)C)OC(=O)C6=CC=CC=C6)OC7C(C(C(C(O7)C)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OC(=O)C1=CC=CC=C1

Isomeric SMILES

CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)O[C@H]3[C@@H]([C@@H]4[C@H]([C@H](O3)COC(=O)C5=CC=CC=C5)OC(O4)(C)C)OC(=O)C6=CC=CC=C6)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C100H130O19/c1-6-8-10-12-14-16-18-20-22-24-26-35-51-77(52-36-27-25-23-21-19-17-15-13-11-9-7-2)70-110-97-91(114-95(103)80-63-47-33-48-64-80)88(117-98-90(107-69-76-57-41-30-42-58-76)87(106-68-75-55-39-29-40-56-75)84(73(3)111-98)105-67-74-53-37-28-38-54-74)85(82(112-97)71-108-93(101)78-59-43-31-44-60-78)116-99-92(115-96(104)81-65-49-34-50-66-81)89-86(118-100(4,5)119-89)83(113-99)72-109-94(102)79-61-45-32-46-62-79/h28-34,37-50,53-66,73,77,82-92,97-99H,6-27,35-36,51-52,67-72H2,1-5H3/t73-,82+,83+,84+,85+,86-,87+,88-,89-,90-,91+,92+,97+,98-,99-/m0/s1