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

Systemtic Name: 2-[(3R,9R,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-16-oxidanyl-11-oxidanylidene-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-yl-furan-3-one Openeye Name: 2-[(3R,9R,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-isopropyl-furan-3-one CAS Name: 2-[(3R,9R,13R,14S,16R,17R)-3-[[(2S,3R,4S,5R)-4-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-3,5-dihydroxy-2-oxanyl]oxy]-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-yl-3-furanone IUPAC Name: 2-[(3R,9R,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-ylfuran-3-one Traditional Name: 2-[(3R,9R,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-16-hydroxy-11-keto-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-isopropyl-furan-3-one Formula: C46H70O18 MolecularWeight: 911.0372

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(COC(C3O)OC4CCC5C(=CCC6C5(C(=O)CC7(C6(CC(C7C8C(=O)C=C(O8)C(C)C)O)C)C)C)C4(C)C)O)CO)O)O)O)O)O

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H](CO[C@H]([C@@H]3O)O[C@@H]4CCC5C(=CCC6[C@]5(C(=O)C[C@]7([C@]6(C[C@H]([C@@H]7C8C(=O)C=C(O8)C(C)C)O)C)C)C)C4(C)C)O)CO)O)O)O)O)O

InChI

InChI=1S/C46H70O18/c1-18(2)25-13-22(48)37(60-25)30-23(49)14-44(6)27-11-9-20-21(46(27,8)28(51)15-45(30,44)7)10-12-29(43(20,4)5)62-40-36(57)38(24(50)17-58-40)63-42-39(34(55)32(53)26(16-47)61-42)64-41-35(56)33(54)31(52)19(3)59-41/h9,13,18-19,21,23-24,26-27,29-42,47,49-50,52-57H,10-12,14-17H2,1-8H3/t19-,21?,23+,24+,26+,27?,29+,30+,31-,32+,33+,34-,35+,36+,37?,38-,39+,40-,41-,42-,44-,45+,46-/m0/s1