3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[[(3aR,4R,6S,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6-methyl-4-oxidanyl-oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-14,16-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Systemtic Name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[[(3aR,4R,6S,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-6-methyl-4-oxidanyl-oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-14,16-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one Openeye Name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[[(3aR,4R,6S,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CAS Name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(3aR,4R,6S,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[[(3aR,4R,6S,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one Traditional Name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[[(3aR,4R,6S,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one Formula: C44H68O14 MolecularWeight: 821.00232

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(CC(O1)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5CCC6(C(C5)CCC7C6CCC8(C7(CC(C8C9=CC(=O)OC9)O)O)C)C)C)C)OC(O2)(C)C

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H](C[C@@H]4O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8([C@@]7(C[C@@H]([C@@H]8C9=CC(=O)OC9)O)O)C)C)C)C)OC(O2)(C)C

InChI

InChI=1S/C44H68O14/c1-21-38(55-35-17-30(46)39(22(2)52-35)56-36-18-32-40(23(3)53-36)58-41(4,5)57-32)29(45)16-34(51-21)54-26-10-12-42(6)25(15-26)8-9-28-27(42)11-13-43(7)37(24-14-33(48)50-20-24)31(47)19-44(28,43)49/h14,21-23,25-32,34-40,45-47,49H,8-13,15-20H2,1-7H3/t21-,22-,23-,25-,26+,27+,28-,29+,30+,31+,32+,34+,35+,36+,37+,38-,39-,40-,42+,43-,44+/m1/s1