(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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde

C42H60N4O10 — CID 59078359

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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde

(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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde (PubChem CID 59078359) has the molecular formula C42H60N4O10 and a molecular weight of 780.96 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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde.

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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde
• PubChem CID: 59078359
• Molecular Formula: C42H60N4O10
• Molecular Weight: 780.96 g/mol
• Exact Mass: 780.43
• 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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde
• 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]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C=O
• InChI: InChI=1S/C42H60N4O10/c1-10-32-42(22-47)36(46(40(52)56-42)17-12-11-16-45-21-31(44-23-45)30-14-13-15-43-20-30)27(5)33(48)25(3)19-41(8,9)37(28(6)35(50)29(7)38(51)54-32)55-39-34(49)24(2)18-26(4)53-39/h13-15,20-29,32,34,36-37,39,49H,10-12,16-19H2,1-9H3/t24-,25+,26+,27-,28-,29+,32+,34+,36+,37+,39-,42+/m0/s1
• InChIKey: LZFRHBXQCLOISW-CNMPWCNHSA-N
• XLogP: 5.44
• TPSA: 176.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.96
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde?

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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde (CID 59078359) 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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde.

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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde?

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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde 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]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C=O.

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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde?

The InChIKey is LZFRHBXQCLOISW-CNMPWCNHSA-N. The full InChI is InChI=1S/C42H60N4O10/c1-10-32-42(22-47)36(46(40(52)56-42)17-12-11-16-45-21-31(44-23-45)30-14-13-15-43-20-30)27(5)33(48)25(3)19-41(8,9)37(28(6)35(50)29(7)38(51)54-32)55-39-34(49)24(2)18-26(4)53-39/h13-15,20-29,32,34,36-37,39,49H,10-12,16-19H2,1-9H3/t24-,25+,26+,27-,28-,29+,32+,34+,36+,37+,39-,42+/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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde?

(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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde has a molecular weight of 780.96 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 13 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-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-1-carbaldehyde is sourced from PubChem (CID 59078359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).