[(9R,10S,11S,13S,16R,17R)-17-aminocarbonyl-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,5,8,10,12,14-hexamethyl-3,4,10,11,13-pentakis(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-6-yl]propylamino]propanoate

Systemtic Name: [(9R,10S,11S,13S,16R,17R)-17-aminocarbonyl-9-fluoranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,5,8,10,12,14-hexamethyl-3,4,10,11,13-pentakis(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-6-yl]propylamino]propanoate Openeye Name: [(9R,10S,11S,13S,16R,17R)-17-carbamoyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]propanoate CAS Name: 3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]propanoic acid [(9R,10S,11S,13S,16R,17R)-17-carbamoyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(9R,10S,11S,13S,16R,17R)-17-carbamoyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]propanoate Traditional Name: 3-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10,11,13-pentahydroxy-15-keto-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadec-6-yl]propylamino]propionic acid [(9R,10S,11S,13S,16R,17R)-17-carbamoyl-9-fluoro-11-hydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester Formula: C48H78FN3O12 MolecularWeight: 908.144223

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)O)C)O)(C)O)C)CCCNCCC(=O)OC2(C(CC3C2(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)C)C(=O)N)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)(C)O)C)CCCNCCC(=O)O[C@@]2([C@@H](CC3[C@@]2(C[C@@H]([C@]4(C3CCC5=CC(=O)C=C[C@@]54C)F)O)C)C)C(=O)N)C)O)(C)O

InChI

InChI=1S/C48H78FN3O12/c1-11-36-46(10,62)40(58)30(6)52(25-26(2)23-45(9,61)39(57)28(4)38(56)29(5)41(59)63-36)20-12-18-51-19-16-37(55)64-48(42(50)60)27(3)21-34-33-14-13-31-22-32(53)15-17-43(31,7)47(33,49)35(54)24-44(34,48)8/h15,17,22,26-30,33-36,38-40,51,54,56-58,61-62H,11-14,16,18-21,23-25H2,1-10H3,(H2,50,60)/t26-,27-,28+,29-,30-,33?,34?,35+,36-,38+,39-,40-,43+,44+,45-,46-,47+,48+/m1/s1