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

Systemtic Name: 5-[(3S,10R,12R,13S,14S,17R)-3-[(2S,3S,4R,5S,6S)-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-12,14-bis(oxidanyl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one Openeye Name: 5-[(3S,10R,12R,13S,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one CAS Name: 5-[(3S,10R,12R,13S,14S,17R)-3-[[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyranone IUPAC Name: 5-[(3S,10R,12R,13S,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one Traditional Name: 5-[(3S,10R,12R,13S,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-methylol-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one Formula: C36H52O14 MolecularWeight: 708.78968

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C5CC(C6(C(CCC6(C5CCC4=C3)O)C7=COC(=O)C=C7)C)O)C)CO)O)O)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@H]([C@H]2O)O)O[C@H]3CC[C@@]4(C5C[C@H]([C@@]6([C@H](CC[C@@]6(C5CCC4=C3)O)C7=COC(=O)C=C7)C)O)C)CO)O)O)O

InChI

InChI=1S/C36H52O14/c1-16-26(40)27(41)29(43)32(47-16)50-31-23(14-37)49-33(30(44)28(31)42)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3/t16-,19+,20-,21?,22?,23+,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35+,36+/m1/s1