2-[[3-azido-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphoryl]oxyethyl-methylidyne-azanium

Systemtic Name: 2-[[3-azido-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphoryl]oxyethyl-methylidyne-azanium Openeye Name: 2-[[3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphoryl]oxyethyl-methylidyne-ammonium CAS Name: 2-[[3-azido-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphoryl]oxyethyl-methylidyneammonium IUPAC Name: 2-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphoryl]oxyethyl-methylidyneazanium Traditional Name: 2-[[3-azido-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phosphoryl]oxyethyl-methylidyne-ammonium Formula: C42H64N6O7P+ MolecularWeight: 795.967321

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(OCC[N+]#C)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])C)C)C(C)C

Isomeric SMILES

CCC(/C=C/C(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(OCC[N+]#C)OCC5C(CC(O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])C)C)C(C)C

InChI

InChI=1S/C42H63N6O7P/c1-9-29(26(2)3)11-10-27(4)33-14-15-34-32-13-12-30-22-31(16-18-41(30,6)35(32)17-19-42(33,34)7)55-56(51,52-21-20-44-8)53-25-37-36(46-47-43)23-38(54-37)48-24-28(5)39(49)45-40(48)50/h8,10-12,24,26-27,29,31-38H,9,13-23,25H2,1-7H3/p+1/b11-10+/t27?,29?,31-,32-,33+,34-,35-,36?,37?,38?,41-,42+,56?/m0/s1