[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-6-[(3S,4R,6S)-4-[(3-hydroxyphenyl)methyl-methyl-amino]-3-methoxy-6-methyl-oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)ethanoate

Systemtic Name: [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-6-[(3S,4R,6S)-4-[(3-hydroxyphenyl)methyl-methyl-amino]-3-methoxy-6-methyl-oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)ethanoate Openeye Name: [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3S,4R,6S)-4-[(3-hydroxyphenyl)methyl-methyl-amino]-3-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate CAS Name: 2-(4-fluorophenyl)acetic acid [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[[(3S,4R,6S)-4-[(3-hydroxyphenyl)methyl-methylamino]-3-methoxy-6-methyl-2-oxanyl]oxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] ester IUPAC Name: [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3S,4R,6S)-4-[(3-hydroxyphenyl)methyl-methylamino]-3-methoxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-(4-fluorophenyl)acetate Traditional Name: 2-(4-fluorophenyl)acetic acid [(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(3S,4R,6S)-4-[(3-hydroxybenzyl)-methyl-amino]-3-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2,10-diketo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradec-4-yl] ester Formula: C45H66FNO12 MolecularWeight: 832.003443

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)CC2=CC=C(C=C2)F)C)OC3C(C(CC(O3)C)N(C)CC4=CC(=CC=C4)O)OC)(C)OC)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC2=CC=C(C=C2)F)C)OC3[C@H]([C@@H](C[C@@H](O3)C)N(C)CC4=CC(=CC=C4)O)OC)(C)OC)C)C)O)(C)O

InChI

InChI=1S/C45H66FNO12/c1-12-35-45(8,53)40(51)27(4)37(50)25(2)23-44(7,55-11)41(28(5)38(29(6)42(52)57-35)58-36(49)22-30-16-18-32(46)19-17-30)59-43-39(54-10)34(20-26(3)56-43)47(9)24-31-14-13-15-33(48)21-31/h13-19,21,25-29,34-35,38-41,43,48,51,53H,12,20,22-24H2,1-11H3/t25-,26+,27-,28+,29-,34-,35-,38+,39+,40-,41-,43?,44-,45-/m1/s1