(1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C42H61N3O9 — CID 59078335

About (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59078335) has the molecular formula C42H61N3O9 and a molecular weight of 751.96 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 59078335
• Molecular Formula: C42H61N3O9
• Molecular Weight: 751.96 g/mol
• Exact Mass: 751.44
• IUPAC Name: (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2ccccc2)c1
• InChI: InChI=1S/C42H61N3O9/c1-10-32-37-33(45(41(50)53-37)19-15-14-18-44-22-31(43-23-44)30-16-12-11-13-17-30)27(5)34(46)25(3)21-42(8,9)38(28(6)36(48)29(7)39(49)52-32)54-40-35(47)24(2)20-26(4)51-40/h11-13,16-17,22-29,32-33,35,37-38,40,47H,10,14-15,18-21H2,1-9H3/t24-,25+,26+,27+,28-,29+,32+,33+,35+,37+,38+,40-/m0/s1
• InChIKey: NFVSOWRYFYDDGH-AJQURWBBSA-N
• XLogP: 6.47
• TPSA: 146.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.96
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59078335) is (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2ccccc2)c1.

What is the InChIKey of (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is NFVSOWRYFYDDGH-AJQURWBBSA-N. The full InChI is InChI=1S/C42H61N3O9/c1-10-32-37-33(45(41(50)53-37)19-15-14-18-44-22-31(43-23-44)30-16-12-11-13-17-30)27(5)34(46)25(3)21-42(8,9)38(28(6)36(48)29(7)39(49)52-32)54-40-35(47)24(2)20-26(4)51-40/h11-13,16-17,22-29,32-33,35,37-38,40,47H,10,14-15,18-21H2,1-9H3/t24-,25+,26+,27+,28-,29+,32+,33+,35+,37+,38+,40-/m0/s1.

What are the key properties of (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 751.96 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59078335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).