3-(4-azido-3-iodanyl-phenyl)-N-[(2R,3S,4S,5R,6R)-6-[[(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]propanamide

Systemtic Name: 3-(4-azido-3-iodanyl-phenyl)-N-[(2R,3S,4S,5R,6R)-6-[[(3S,5R,8R,9S,10S,13R,17R)-10,13-dimethyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4,5-bis(oxidanyl)oxan-3-yl]propanamide Openeye Name: 3-(4-azido-3-iodo-phenyl)-N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-3-yl]propanamide CAS Name: 3-(4-azido-3-iodophenyl)-N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-oxanyl]propanamide IUPAC Name: 3-(4-azido-3-iodophenyl)-N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]propanamide Traditional Name: 3-(4-azido-3-iodo-phenyl)-N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-3-yl]propionamide Formula: C38H51IN4O8 MolecularWeight: 818.73801

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)NC(=O)CCC7=CC(=C(C=C7)N=[N+]=[N-])I

Isomeric SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)NC(=O)CCC7=CC(=C(C=C7)N=[N+]=[N-])I

InChI

InChI=1S/C38H51IN4O8/c1-20-32(41-30(44)9-5-21-4-8-29(42-43-40)28(39)16-21)33(46)34(47)35(50-20)51-24-10-13-36(2)23(18-24)6-7-27-26(36)11-14-37(3)25(12-15-38(27,37)48)22-17-31(45)49-19-22/h4,8,16-17,20,23-27,32-35,46-48H,5-7,9-15,18-19H2,1-3H3,(H,41,44)/t20-,23-,24+,25-,26+,27-,32-,33+,34-,35+,36+,37-,38?/m1/s1