(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C107H190FN7O27 — CID 161134084

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 161134084) has the molecular formula C107H190FN7O27 and a molecular weight of 2025.72 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 161134084
• Molecular Formula: C107H190FN7O27
• Molecular Weight: 2025.72 g/mol
• Exact Mass: 2024.37
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: CC.CC.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=NOCCCF)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=NOCCN(C)C)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(N)C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C
• InChI: InChI=1S/C27H50N2O7.C26H46FNO7.C26H42N2O6.C24H40N2O7.2C2H6/c1-12-21-27(8,33)24(31)18(4)22(28-35-14-13-29(9)10)16(2)15-26(7,34-11)20(6)17(3)23(30)19(5)25(32)36-21;1-10-20-26(8,32)23(30)17(4)21(28-34-13-11-12-27)15(2)14-25(7,33-9)19(6)16(3)22(29)18(5)24(31)35-20;1-10-19-26(8)22-16(4)20(27-11-12-28(22)24(31)34-26)14(2)13-25(7,32-9)18(6)15(3)21(29)17(5)23(30)33-19;1-10-17-24(8)20(26(25)22(30)33-24)14(4)18(27)12(2)11-23(7,31-9)16(6)13(3)19(28)15(5)21(29)32-17;2*1-2/h16-21,24,31,33H,12-15H2,1-11H3;15-20,23,30,32H,10-14H2,1-9H3;14-19,22H,10-13H2,1-9H3;12-17,20H,10-11,25H2,1-9H3;2*1-2H3/t16-,17-,18+,19-,20-,21-,24-,26-,27-;15-,16-,17+,18-,19-,20-,23-,25-,26-;14-,15-,16+,17-,18-,19-,22-,25-,26-;12-,13-,14+,15-,16-,17-,20-,23-,24-;;/m1111../s1
• InChIKey: UMOKNYQEBQGHGD-DABLCHNCSA-N
• XLogP: 15.47
• TPSA: 452.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2025.72
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 161134084) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CC.CC.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=NOCCCF)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=NOCCN(C)C)[C@H](C)[C@@H](O)[C@]1(C)O.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(N)C(=O)O[C@]12C.CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](C)[C@](C)(OC)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is UMOKNYQEBQGHGD-DABLCHNCSA-N. The full InChI is InChI=1S/C27H50N2O7.C26H46FNO7.C26H42N2O6.C24H40N2O7.2C2H6/c1-12-21-27(8,33)24(31)18(4)22(28-35-14-13-29(9)10)16(2)15-26(7,34-11)20(6)17(3)23(30)19(5)25(32)36-21;1-10-20-26(8,32)23(30)17(4)21(28-34-13-11-12-27)15(2)14-25(7,33-9)19(6)16(3)22(29)18(5)24(31)35-20;1-10-19-26(8)22-16(4)20(27-11-12-28(22)24(31)34-26)14(2)13-25(7,32-9)18(6)15(3)21(29)17(5)23(30)33-19;1-10-17-24(8)20(26(25)22(30)33-24)14(4)18(27)12(2)11-23(7,31-9)16(6)13(3)19(28)15(5)21(29)32-17;2*1-2/h16-21,24,31,33H,12-15H2,1-11H3;15-20,23,30,32H,10-14H2,1-9H3;14-19,22H,10-13H2,1-9H3;12-17,20H,10-11,25H2,1-9H3;2*1-2H3/t16-,17-,18+,19-,20-,21-,24-,26-,27-;15-,16-,17+,18-,19-,20-,23-,25-,26-;14-,15-,16+,17-,18-,19-,22-,25-,26-;12-,13-,14+,15-,16-,17-,20-,23-,24-;;/m1111../s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 2025.72 g/mol, XLogP of 15.47, 16 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-10-[2-(dimethylamino)ethoxyimino]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;ethane;(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-10-(3-fluoropropoxyimino)-12,13-dihydroxy-7-methoxy-3,5,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione;(2R,4R,5R,6R,8R,11R,12S,19R,20R)-11-ethyl-4-methoxy-2,4,5,6,8,12,19-heptamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 161134084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).