ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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

C64H104N6O13 — CID 159499877

About ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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

ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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 159499877) has the molecular formula C64H104N6O13 and a molecular weight of 1165.56 g/mol. Its IUPAC name is ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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: ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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: 159499877
• Molecular Formula: C64H104N6O13
• Molecular Weight: 1165.56 g/mol
• Exact Mass: 1164.77
• IUPAC Name: ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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(=O)[C@H](C)[C@H]2N(CCCCn3cnc4cccnc43)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/C34H50N4O7.C26H42N2O6.2C2H6/c1-10-26-34(8)29(38(32(42)45-34)17-12-11-16-37-19-36-25-14-13-15-35-30(25)37)22(4)27(39)20(2)18-33(7,43-9)24(6)21(3)28(40)23(5)31(41)44-26;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;2*1-2/h13-15,19-24,26,29H,10-12,16-18H2,1-9H3;14-19,22H,10-13H2,1-9H3;2*1-2H3/t20-,21-,22+,23-,24-,26-,29-,33-,34-;14-,15-,16+,17-,18-,19-,22-,25-,26-;;/m11../s1
• InChIKey: LZGAUPIWGZGNKE-QTZURAELSA-N
• XLogP: 11.19
• TPSA: 224.42 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.56
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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 ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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 159499877) is ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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 ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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 ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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(=O)[C@H](C)[C@H]2N(CCCCn3cnc4cccnc43)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 ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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 LZGAUPIWGZGNKE-QTZURAELSA-N. The full InChI is InChI=1S/C34H50N4O7.C26H42N2O6.2C2H6/c1-10-26-34(8)29(38(32(42)45-34)17-12-11-16-37-19-36-25-14-13-15-35-30(25)37)22(4)27(39)20(2)18-33(7,43-9)24(6)21(3)28(40)23(5)31(41)44-26;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;2*1-2/h13-15,19-24,26,29H,10-12,16-18H2,1-9H3;14-19,22H,10-13H2,1-9H3;2*1-2H3/t20-,21-,22+,23-,24-,26-,29-,33-,34-;14-,15-,16+,17-,18-,19-,22-,25-,26-;;/m11../s1.

What are the key properties of ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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?

ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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 1165.56 g/mol, XLogP of 11.19, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-15-(4-imidazo[4,5-b]pyridin-3-ylbutyl)-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone;(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 159499877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).