[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C175H269F2N9O33S — CID 157070249

IUPAC[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESC/C(=C\C=C\[C@@H](C)COC(=O)N1CC[C@@H](F)C1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)COC(=O)N1CC[C@H](F)C1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)COC(=O)N1[C@H](C)CC[C@H]1C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)c2ccccc2)OC(=O)C[C@H](C)CC[C@@]1(C)O.CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)c2cccs2)OC(=O)C[C@H](C)CC[C@@]1(C)O
InChIInChI=1S/C41H67N3O7.2C39H62FN3O7.C29H40O6.C27H38O6S/c1-29-21-22-41(7,48)36(50-39(46)43-25-23-42(24-26-43)35-15-10-8-9-11-16-35)20-17-32(4)38(51-37(45)27-29)31(3)14-12-13-30(2)28-49-40(47)44-33(5)18-19-34(44)6;2*1-28-17-19-39(5,47)34(49-38(46)42-23-21-41(22-24-42)33-13-8-6-7-9-14-33)16-15-31(4)36(50-35(44)25-28)30(3)12-10-11-29(2)27-48-37(45)43-20-18-32(40)26-43;1-20-16-18-29(6,33)25(34-23(4)30)15-14-22(3)27(35-26(31)19-20)21(2)11-10-17-28(5,32)24-12-8-7-9-13-24;1-18-13-15-26(5,30)22(32-21(4)28)12-11-20(3)25(33-24(29)17-18)19(2)9-7-14-27(6,31)23-10-8-16-34-23/h12-14,17,20,29-30,32-36,38,48H,8-11,15-16,18-19,21-28H2,1-7H3;2*10-12,15-16,28-29,31-34,36,47H,6-9,13-14,17-27H2,1-5H3;7-15,17,20,22,25,27,32-33H,16,18-19H2,1-6H3;7-12,14,16,18,20,22,25,30-31H,13,15,17H2,1-6H3/b13-12+,20-17+,31-14+;2*11-10+,16-15+,30-12+;15-14+,17-10+,21-11+;12-11+,14-7+,19-9+/t29-,30-,32+,33-,34-,36+,38-,41-;28-,29-,31+,32+,34+,36-,39-;28-,29-,31+,32-,34+,36-,39-;20-,22+,25+,27-,28?,29-;18-,20+,22+,25-,26-,27?/m11111/s1
InChIKeyACIOFSLIIKNOSP-MBFUAHGSSA-N
MW3097.17 g/mol
LogP31.38
Rot. Bonds31

About [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 157070249) has the molecular formula C175H269F2N9O33S and a molecular weight of 3097.17 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID157070249
Molecular FormulaC175H269F2N9O33S
Molecular Weight3097.17 g/mol
Exact Mass3094.93
IUPAC Name[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESC/C(=C\C=C\[C@@H](C)COC(=O)N1CC[C@@H](F)C1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)COC(=O)N1CC[C@H](F)C1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)COC(=O)N1[C@H](C)CC[C@H]1C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)c2ccccc2)OC(=O)C[C@H](C)CC[C@@]1(C)O.CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)c2cccs2)OC(=O)C[C@H](C)CC[C@@]1(C)O
InChIInChI=1S/C41H67N3O7.2C39H62FN3O7.C29H40O6.C27H38O6S/c1-29-21-22-41(7,48)36(50-39(46)43-25-23-42(24-26-43)35-15-10-8-9-11-16-35)20-17-32(4)38(51-37(45)27-29)31(3)14-12-13-30(2)28-49-40(47)44-33(5)18-19-34(44)6;2*1-28-17-19-39(5,47)34(49-38(46)42-23-21-41(22-24-42)33-13-8-6-7-9-14-33)16-15-31(4)36(50-35(44)25-28)30(3)12-10-11-29(2)27-48-37(45)43-20-18-32(40)26-43;1-20-16-18-29(6,33)25(34-23(4)30)15-14-22(3)27(35-26(31)19-20)21(2)11-10-17-28(5,32)24-12-8-7-9-13-24;1-18-13-15-26(5,30)22(32-21(4)28)12-11-20(3)25(33-24(29)17-18)19(2)9-7-14-27(6,31)23-10-8-16-34-23/h12-14,17,20,29-30,32-36,38,48H,8-11,15-16,18-19,21-28H2,1-7H3;2*10-12,15-16,28-29,31-34,36,47H,6-9,13-14,17-27H2,1-5H3;7-15,17,20,22,25,27,32-33H,16,18-19H2,1-6H3;7-12,14,16,18,20,22,25,30-31H,13,15,17H2,1-6H3/b13-12+,20-17+,31-14+;2*11-10+,16-15+,30-12+;15-14+,17-10+,21-11+;12-11+,14-7+,19-9+/t29-,30-,32+,33-,34-,36+,38-,41-;28-,29-,31+,32+,34+,36-,39-;28-,29-,31+,32-,34+,36-,39-;20-,22+,25+,27-,28?,29-;18-,20+,22+,25-,26-,27?/m11111/s1
InChIKeyACIOFSLIIKNOSP-MBFUAHGSSA-N
XLogP31.38
TPSA512.67 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003097.17
LogP ≤ 531.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(3R)-3-hydroxypyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
CID 158496770
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-2-[(2E,4E,6S)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
CID 159405041
[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-7-[(3R)-3-methylpyrrolidine-1-carbonyl]oxyhepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
CID 155783739
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
CID 146188760
[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 146188358
(2R)-1-[(2R,3E,5E)-6-[(2S,3S,4E,6S,7S,10S)-6-(4-cycloheptylpiperazine-1-carbonyl)oxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienoxy]carbonylpyrrolidine-2-carboxylic acid
CID 146173270
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclohexylpiperazine-1-carboxylate
CID 161341069
[(2R,3E,5E)-6-[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-6-(4-methylpiperazine-1-carbonyl)oxy-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 2,3-dihydroindole-1-carboxylate
CID 157208230
[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 146173259
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
CID 158814409
[(2S,3S,4E,6R,7S,10R)-3,7,10-trimethyl-2-[(2E,4E,6R)-6-methyl-7-(pyrrolidine-1-carbonyloxy)hepta-2,4-dien-2-yl]-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
CID 157093470
[(2S,3S,4E,6S,7R,10R)-7-hydroxy-3,7,10-trimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 158877639

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 157070249) is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is C/C(=C\C=C\[C@@H](C)COC(=O)N1CC[C@@H](F)C1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)COC(=O)N1CC[C@H](F)C1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)COC(=O)N1[C@H](C)CC[C@H]1C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)c2ccccc2)OC(=O)C[C@H](C)CC[C@@]1(C)O.CC(=O)O[C@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)c2cccs2)OC(=O)C[C@H](C)CC[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is ACIOFSLIIKNOSP-MBFUAHGSSA-N. The full InChI is InChI=1S/C41H67N3O7.2C39H62FN3O7.C29H40O6.C27H38O6S/c1-29-21-22-41(7,48)36(50-39(46)43-25-23-42(24-26-43)35-15-10-8-9-11-16-35)20-17-32(4)38(51-37(45)27-29)31(3)14-12-13-30(2)28-49-40(47)44-33(5)18-19-34(44)6;2*1-28-17-19-39(5,47)34(49-38(46)42-23-21-41(22-24-42)33-13-8-6-7-9-14-33)16-15-31(4)36(50-35(44)25-28)30(3)12-10-11-29(2)27-48-37(45)43-20-18-32(40)26-43;1-20-16-18-29(6,33)25(34-23(4)30)15-14-22(3)27(35-26(31)19-20)21(2)11-10-17-28(5,32)24-12-8-7-9-13-24;1-18-13-15-26(5,30)22(32-21(4)28)12-11-20(3)25(33-24(29)17-18)19(2)9-7-14-27(6,31)23-10-8-16-34-23/h12-14,17,20,29-30,32-36,38,48H,8-11,15-16,18-19,21-28H2,1-7H3;2*10-12,15-16,28-29,31-34,36,47H,6-9,13-14,17-27H2,1-5H3;7-15,17,20,22,25,27,32-33H,16,18-19H2,1-6H3;7-12,14,16,18,20,22,25,30-31H,13,15,17H2,1-6H3/b13-12+,20-17+,31-14+;2*11-10+,16-15+,30-12+;15-14+,17-10+,21-11+;12-11+,14-7+,19-9+/t29-,30-,32+,33-,34-,36+,38-,41-;28-,29-,31+,32+,34+,36-,39-;28-,29-,31+,32-,34+,36-,39-;20-,22+,25+,27-,28?,29-;18-,20+,22+,25-,26-,27?/m11111/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 3097.17 g/mol, XLogP of 31.38, 31 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-fluoropyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-phenylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 157070249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).