[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,3R,4S,5R,6R)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-8,14,17-tris(oxidanyl)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-(methylamino)benzoate

Systemtic Name: [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,3R,4S,5R,6R)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-8,14,17-tris(oxidanyl)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-(methylamino)benzoate Openeye Name: [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetoxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-(methylamino)benzoate CAS Name: 2-(methylamino)benzoic acid [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-3-[[(2R,4S,5R,6R)-5-[[(2S,4R,5R,6R)-5-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester IUPAC Name: [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2-(methylamino)benzoate Traditional Name: 2-(methylamino)benzoic acid [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-12-acetoxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester Formula: C52H79NO18 MolecularWeight: 1006.17956

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CC(C7(C(CCC7(C6(CC=C5C4)O)O)(C(C)OC(=O)C8=CC=CC=C8NC)O)C)OC(=O)C)C)C)C)O)OC)O

Isomeric SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)([C@H](C)OC(=O)C8=CC=CC=C8NC)O)C)OC(=O)C)C)C)C)O)OC)O

InChI

InChI=1S/C52H79NO18/c1-26-41(55)45(63-11)42(56)47(66-26)71-44-28(3)65-40(24-36(44)62-10)70-43-27(2)64-39(23-35(43)61-9)69-32-17-18-48(6)31(22-32)16-19-51(59)37(48)25-38(68-30(5)54)49(7)50(58,20-21-52(49,51)60)29(4)67-46(57)33-14-12-13-15-34(33)53-8/h12-16,26-29,32,35-45,47,53,55-56,58-60H,17-25H2,1-11H3/t26-,27-,28-,29+,32+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45+,47+,48+,49-,50-,51+,52-/m1/s1