[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate

C176H268N16O28 — CID 161341066

IUPAC[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate
SMILESC/C(=C\C=C\[C@@H](C)Cn1cc(C2CC2)nn1)[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)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.COC(=O)OC[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C39H61N5O5.C39H59N3O5.C37H55N3O5.C31H45N3O5.C30H48N2O8/c1-28-19-20-39(5,47)35(48-38(46)43-23-21-42(22-24-43)33-13-8-6-7-9-14-33)18-15-31(4)37(49-36(45)25-28)30(3)12-10-11-29(2)26-44-27-34(40-41-44)32-16-17-32;1-29-21-22-39(5,45)35(46-38(44)42-25-13-24-41(26-27-42)33-16-8-6-7-9-17-33)20-19-32(4)37(47-36(43)28-29)31(3)15-12-14-30(2)34-18-10-11-23-40-34;1-27-19-20-37(5,43)33(44-36(42)40-24-22-39(23-25-40)31-14-7-6-8-15-31)18-17-30(4)35(45-34(41)26-27)29(3)13-11-12-28(2)32-16-9-10-21-38-32;1-22-14-15-31(5,37)27(38-30(36)34-19-17-32-18-20-34)13-12-25(4)29(39-28(35)21-22)24(3)10-8-9-23(2)26-11-6-7-16-33-26;1-21-13-14-30(5,36)25(39-28(34)32-17-15-31(6)16-18-32)12-11-24(4)27(40-26(33)19-21)23(3)10-8-9-22(2)20-38-29(35)37-7/h10-12,15,18,27-29,31-33,35,37,47H,6-9,13-14,16-17,19-26H2,1-5H3;10-12,14-15,18-20,23,29-30,32-33,35,37,45H,6-9,13,16-17,21-22,24-28H2,1-5H3;9-13,16-18,21,27-28,30-31,33,35,43H,6-8,14-15,19-20,22-26H2,1-5H3;6-13,16,22-23,25,27,29,32,37H,14-15,17-21H2,1-5H3;8-12,21-22,24-25,27,36H,13-20H2,1-7H3/b11-10+,18-15+,30-12+;14-12+,20-19+,31-15+;12-11+,18-17+,29-13+;9-8+,13-12+,24-10+;9-8+,12-11+,23-10+/t28-,29-,31+,35+,37-,39-;29-,30-,32+,35+,37-,39-;27-,28-,30+,33+,35-,37-;22-,23-,25+,27+,29-,31-;21-,22-,24+,25+,27-,30-/m11111/s1
InChIKeyVMQZORWURYXWMP-ZOOWEGTHSA-N
MW3056.16 g/mol
LogP30.34
Rot. Bonds31

About [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate (PubChem CID 161341066) has the molecular formula C176H268N16O28 and a molecular weight of 3056.16 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate
PubChem CID161341066
Molecular FormulaC176H268N16O28
Molecular Weight3056.16 g/mol
Exact Mass3054.00
IUPAC Name[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate
SMILESC/C(=C\C=C\[C@@H](C)Cn1cc(C2CC2)nn1)[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)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.COC(=O)OC[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C
InChIInChI=1S/C39H61N5O5.C39H59N3O5.C37H55N3O5.C31H45N3O5.C30H48N2O8/c1-28-19-20-39(5,47)35(48-38(46)43-23-21-42(22-24-43)33-13-8-6-7-9-14-33)18-15-31(4)37(49-36(45)25-28)30(3)12-10-11-29(2)26-44-27-34(40-41-44)32-16-17-32;1-29-21-22-39(5,45)35(46-38(44)42-25-13-24-41(26-27-42)33-16-8-6-7-9-17-33)20-19-32(4)37(47-36(43)28-29)31(3)15-12-14-30(2)34-18-10-11-23-40-34;1-27-19-20-37(5,43)33(44-36(42)40-24-22-39(23-25-40)31-14-7-6-8-15-31)18-17-30(4)35(45-34(41)26-27)29(3)13-11-12-28(2)32-16-9-10-21-38-32;1-22-14-15-31(5,37)27(38-30(36)34-19-17-32-18-20-34)13-12-25(4)29(39-28(35)21-22)24(3)10-8-9-23(2)26-11-6-7-16-33-26;1-21-13-14-30(5,36)25(39-28(34)32-17-15-31(6)16-18-32)12-11-24(4)27(40-26(33)19-21)23(3)10-8-9-22(2)20-38-29(35)37-7/h10-12,15,18,27-29,31-33,35,37,47H,6-9,13-14,16-17,19-26H2,1-5H3;10-12,14-15,18-20,23,29-30,32-33,35,37,45H,6-9,13,16-17,21-22,24-28H2,1-5H3;9-13,16-18,21,27-28,30-31,33,35,43H,6-8,14-15,19-20,22-26H2,1-5H3;6-13,16,22-23,25,27,29,32,37H,14-15,17-21H2,1-5H3;8-12,21-22,24-25,27,36H,13-20H2,1-7H3/b11-10+,18-15+,30-12+;14-12+,20-19+,31-15+;12-11+,18-17+,29-13+;9-8+,13-12+,24-10+;9-8+,12-11+,23-10+/t28-,29-,31+,35+,37-,39-;29-,30-,32+,35+,37-,39-;27-,28-,30+,33+,35-,37-;22-,23-,25+,27+,29-,31-;21-,22-,24+,25+,27-,30-/m11111/s1
InChIKeyVMQZORWURYXWMP-ZOOWEGTHSA-N
XLogP30.34
TPSA510.25 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds31
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003056.16
LogP ≤ 530.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate (CID 161341066) is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate is C/C(=C\C=C\[C@@H](C)Cn1cc(C2CC2)nn1)[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)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCC3)CC2)/C=C/[C@@H]1C.C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.COC(=O)OC[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate?
The InChIKey is VMQZORWURYXWMP-ZOOWEGTHSA-N. The full InChI is InChI=1S/C39H61N5O5.C39H59N3O5.C37H55N3O5.C31H45N3O5.C30H48N2O8/c1-28-19-20-39(5,47)35(48-38(46)43-23-21-42(22-24-43)33-13-8-6-7-9-14-33)18-15-31(4)37(49-36(45)25-28)30(3)12-10-11-29(2)26-44-27-34(40-41-44)32-16-17-32;1-29-21-22-39(5,45)35(46-38(44)42-25-13-24-41(26-27-42)33-16-8-6-7-9-17-33)20-19-32(4)37(47-36(43)28-29)31(3)15-12-14-30(2)34-18-10-11-23-40-34;1-27-19-20-37(5,43)33(44-36(42)40-24-22-39(23-25-40)31-14-7-6-8-15-31)18-17-30(4)35(45-34(41)26-27)29(3)13-11-12-28(2)32-16-9-10-21-38-32;1-22-14-15-31(5,37)27(38-30(36)34-19-17-32-18-20-34)13-12-25(4)29(39-28(35)21-22)24(3)10-8-9-23(2)26-11-6-7-16-33-26;1-21-13-14-30(5,36)25(39-28(34)32-17-15-31(6)16-18-32)12-11-24(4)27(40-26(33)19-21)23(3)10-8-9-22(2)20-38-29(35)37-7/h10-12,15,18,27-29,31-33,35,37,47H,6-9,13-14,16-17,19-26H2,1-5H3;10-12,14-15,18-20,23,29-30,32-33,35,37,45H,6-9,13,16-17,21-22,24-28H2,1-5H3;9-13,16-18,21,27-28,30-31,33,35,43H,6-8,14-15,19-20,22-26H2,1-5H3;6-13,16,22-23,25,27,29,32,37H,14-15,17-21H2,1-5H3;8-12,21-22,24-25,27,36H,13-20H2,1-7H3/b11-10+,18-15+,30-12+;14-12+,20-19+,31-15+;12-11+,18-17+,29-13+;9-8+,13-12+,24-10+;9-8+,12-11+,23-10+/t28-,29-,31+,35+,37-,39-;29-,30-,32+,35+,37-,39-;27-,28-,30+,33+,35-,37-;22-,23-,25+,27+,29-,31-;21-,22-,24+,25+,27-,30-/m11111/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate?
[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate has a molecular weight of 3056.16 g/mol, XLogP of 30.34, 31 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-(4-cyclopropyltriazol-1-yl)-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,6R)-7-methoxycarbonyloxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate;[(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-cycloheptyl-1,4-diazepane-1-carboxylate;[(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;[(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] piperazine-1-carboxylate is sourced from PubChem (CID 161341066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).