[(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-17-[3-(6-aminopurin-9-yl)propylamino]-13-ethyl-7-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-3-ylethanoate

Systemtic Name: [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-17-[3-(6-aminopurin-9-yl)propylamino]-13-ethyl-7-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-6-methyl-3-oxidanyl-oxan-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-3-ylethanoate Openeye Name: [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-17-[3-(6-aminopurin-9-yl)propylamino]-13-ethyl-7-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-(3-pyridyl)acetate CAS Name: 2-(3-pyridinyl)acetic acid [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-17-[3-(6-aminopurin-9-yl)propylamino]-13-ethyl-7-[[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyl-2-oxanyl]oxy]-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester IUPAC Name: [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-17-[3-(6-aminopurin-9-yl)propylamino]-13-ethyl-7-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] 2-pyridin-3-ylacetate Traditional Name: 2-(3-pyridyl)acetic acid [(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-17-(3-adenin-9-ylpropylamino)-13-ethyl-7-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3,11,16-triketo-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] ester Formula: C47H71N9O11 MolecularWeight: 938.12034

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)CC3=CN=CC=C3)C)OC4C(C(CC(O4)C)N(C)CC)O)(C)OC)C)C)N(C(=O)O2)NCCCN5C=NC6=C5N=CN=C6N)C

Isomeric SMILES

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC3=CN=CC=C3)C)O[C@@H]4[C@H]([C@@H](C[C@@H](O4)C)N(C)CC)O)(C)OC)C)C)N(C(=O)O2)NCCCN5C=NC6=C5N=CN=C6N)C

InChI

InChI=1S/C47H71N9O11/c1-12-33-47(9)39(56(45(61)67-47)53-18-15-19-55-25-52-35-41(48)50-24-51-42(35)55)28(5)36(58)26(3)22-46(8,62-11)40(66-44-37(59)32(54(10)13-2)20-27(4)63-44)29(6)38(30(7)43(60)64-33)65-34(57)21-31-16-14-17-49-23-31/h14,16-17,23-30,32-33,37-40,44,53,59H,12-13,15,18-22H2,1-11H3,(H2,48,50,51)/t26-,27+,28+,29+,30-,32-,33-,37+,38+,39-,40-,44-,46-,47-/m1/s1