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

C45H68N4O10 — CID 23376960

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

(1S,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-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 23376960) has the molecular formula C45H68N4O10 and a molecular weight of 825.06 g/mol. Its IUPAC name is (1S,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-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,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-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: 23376960
• Molecular Formula: C45H68N4O10
• Molecular Weight: 825.06 g/mol
• Exact Mass: 824.49
• IUPAC Name: (1S,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CCCC1OC(=O)[C@H](C)C(=O)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](C(C)C)[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/C45H68N4O10/c1-12-16-35-45(10)39(49(43(54)59-45)20-14-13-19-48-24-34(47-25-48)32-17-15-18-46-23-32)29(6)36(50)27(4)22-44(9,55-11)40(30(7)37(51)31(8)41(53)57-35)58-42-38(52)33(26(2)3)21-28(5)56-42/h15,17-18,23-31,33,35,38-40,42,52H,12-14,16,19-22H2,1-11H3/t27-,28-,29+,30+,31-,33-,35?,38-,39+,40?,42+,44-,45-/m1/s1
• InChIKey: SYZLKWNJRVUKMV-KKPZKMGSSA-N
• XLogP: 6.66
• TPSA: 168.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.06
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-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,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 23376960) is (1S,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-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,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-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,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCCC1OC(=O)[C@H](C)C(=O)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](C(C)C)[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,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-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 SYZLKWNJRVUKMV-KKPZKMGSSA-N. The full InChI is InChI=1S/C45H68N4O10/c1-12-16-35-45(10)39(49(43(54)59-45)20-14-13-19-48-24-34(47-25-48)32-17-15-18-46-23-32)29(6)36(50)27(4)22-44(9,55-11)40(30(7)37(51)31(8)41(53)57-35)58-42-38(52)33(26(2)3)21-28(5)56-42/h15,17-18,23-31,33,35,38-40,42,52H,12-14,16,19-22H2,1-11H3/t27-,28-,29+,30+,31-,33-,35?,38-,39+,40?,42+,44-,45-/m1/s1.

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

(1S,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-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 825.06 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7R,9R,11R,13R,14S)-8-[(2S,3R,4R,6R)-3-hydroxy-6-methyl-4-propan-2-yloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-2-propyl-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 23376960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).