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

C41H58N4O11 — CID 170454755

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

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 170454755) has the molecular formula C41H58N4O11 and a molecular weight of 782.93 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-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,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 170454755
• Molecular Formula: C41H58N4O11
• Molecular Weight: 782.93 g/mol
• Exact Mass: 782.41
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-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)CC(=O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C41H58N4O11/c1-10-31-41(8)35(45(39(51)56-41)17-12-11-16-44-21-29(43-22-44)28-14-13-15-42-20-28)25(4)32(47)23(2)19-40(7,52-9)36(26(5)33(48)27(6)37(50)54-31)55-38-34(49)30(46)18-24(3)53-38/h13-15,20-27,31,34-36,38,49H,10-12,16-19H2,1-9H3/t23-,24-,25+,26+,27-,31-,34-,35-,36-,38+,40-,41-/m1/s1
• InChIKey: HWAMGJPPDSUGGF-HHDOGEELSA-N
• XLogP: 4.57
• TPSA: 185.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.93
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-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,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 170454755) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-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,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-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,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-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)CC(=O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C.

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

The InChIKey is HWAMGJPPDSUGGF-HHDOGEELSA-N. The full InChI is InChI=1S/C41H58N4O11/c1-10-31-41(8)35(45(39(51)56-41)17-12-11-16-44-21-29(43-22-44)28-14-13-15-42-20-28)25(4)32(47)23(2)19-40(7,52-9)36(26(5)33(48)27(6)37(50)54-31)55-38-34(49)30(46)18-24(3)53-38/h13-15,20-27,31,34-36,38,49H,10-12,16-19H2,1-9H3/t23-,24-,25+,26+,27-,31-,34-,35-,36-,38+,40-,41-/m1/s1.

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

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 782.93 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3S,6R)-3-hydroxy-6-methyl-4-oxooxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 170454755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).