[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

C45H68N6O10 — CID 23231457

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 23231457) has the molecular formula C45H68N6O10 and a molecular weight of 853.07 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 23231457
• Molecular Formula: C45H68N6O10
• Molecular Weight: 853.07 g/mol
• Exact Mass: 852.50
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate
• 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](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)N[C@]12C
• InChI: InChI=1S/C45H68N6O10/c1-13-35-45(9)39(51(43(56)48-45)20-15-14-19-50-24-33(47-25-50)32-17-16-18-46-23-32)28(4)36(53)26(2)22-44(8,57-12)40(29(5)37(54)30(6)41(55)60-35)61-42-38(59-31(7)52)34(49(10)11)21-27(3)58-42/h16-18,23-30,34-35,38-40,42H,13-15,19-22H2,1-12H3,(H,48,56)/t26-,27-,28-,29+,30-,34+,35+,38-,39-,40-,42+,44-,45-/m1/s1
• InChIKey: NZFKFKDRQSCGDI-UMLYFSPDSA-N
• XLogP: 5.07
• TPSA: 180.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.07
LogP ≤ 5	5.07
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 [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate (CID 23231457) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate 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](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)N[C@]12C.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is NZFKFKDRQSCGDI-UMLYFSPDSA-N. The full InChI is InChI=1S/C45H68N6O10/c1-13-35-45(9)39(51(43(56)48-45)20-15-14-19-50-24-33(47-25-50)32-17-16-18-46-23-32)28(4)36(53)26(2)22-44(8,57-12)40(29(5)37(54)30(6)41(55)60-35)61-42-38(59-31(7)52)34(49(10)11)21-27(3)58-42/h16-18,23-30,34-35,38-40,42H,13-15,19-22H2,1-12H3,(H,48,56)/t26-,27-,28-,29+,30-,34+,35+,38-,39-,40-,42+,44-,45-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 853.07 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2S,5R,7R,8R,9R,11R,13S,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3-oxa-15,17-diazabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 23231457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).