3-[(2R,3R,4R,5R,6R)-3,4-bis[[(2S,3R,4R,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-6-[[(2R,3R,4R,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-5-oxidanyl-oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-17-(6-methyl-2-oxidanyl-4-oxidanylidene-hept-5-en-2-yl)-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

Systemtic Name: 3-[(2R,3R,4R,5R,6R)-3,4-bis[[(2S,3R,4R,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-6-[[(2R,3R,4R,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-5-oxidanyl-oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-17-(6-methyl-2-oxidanyl-4-oxidanylidene-hept-5-en-2-yl)-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one Openeye Name: 3-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-17-(1-hydroxy-1,5-dimethyl-3-oxo-hex-4-enyl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one CAS Name: 3-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one IUPAC Name: 3-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one Traditional Name: 3-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy]-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-17-(1-hydroxy-3-keto-1,5-dimethyl-hex-4-enyl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one Formula: C54H88O21 MolecularWeight: 1073.26392

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(=O)C6C5(CCC6C(C)(CC(=O)C=C(C)C)O)C)C)C)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O

Isomeric SMILES

C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(=O)C6C5(CCC6C(C)(CC(=O)C=C(C)C)O)C)C)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@H](O8)C)O)O)O)O)O)O)O

InChI

InChI=1S/C54H88O21/c1-22(2)18-26(55)20-54(11,67)27-12-16-53(10)33(27)28(56)19-31-51(8)15-14-32(50(6,7)30(51)13-17-52(31,53)9)73-49-45(75-48-43(66)40(63)36(59)25(5)71-48)44(74-47-42(65)39(62)35(58)24(4)70-47)37(60)29(72-49)21-68-46-41(64)38(61)34(57)23(3)69-46/h18,23-25,27,29-49,57-67H,12-17,19-21H2,1-11H3/t23-,24-,25-,27?,29-,30?,31?,32?,33?,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,51?,52?,53?,54?/m1/s1