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

C45H68N4O11 — CID 11274451

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

(1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 11274451) has the molecular formula C45H68N4O11 and a molecular weight of 841.06 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-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,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 11274451
• Molecular Formula: C45H68N4O11
• Molecular Weight: 841.06 g/mol
• Exact Mass: 840.49
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-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](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cnc(-c4ccccc4OC)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C45H68N4O11/c1-13-35-45(8)39(49(43(54)60-45)21-17-16-20-48-24-32(46-25-48)31-18-14-15-19-34(31)55-11)28(4)36(50)26(2)23-44(7,56-12)40(29(5)37(51)30(6)41(53)58-35)59-42-38(52)33(47(9)10)22-27(3)57-42/h14-15,18-19,24-30,33,35,38-40,42,52H,13,16-17,20-23H2,1-12H3/t26-,27+,28-,29+,30-,33-,35-,38+,39-,40-,42-,44-,45-/m1/s1
• InChIKey: KWWDIIKZUWLIJN-FYBAKYFNSA-N
• XLogP: 5.54
• TPSA: 168.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.06
LogP ≤ 5	5.54
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,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-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,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 11274451) is (1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-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,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-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,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-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](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cnc(-c4ccccc4OC)c3)C(=O)O[C@]12C.

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

The InChIKey is KWWDIIKZUWLIJN-FYBAKYFNSA-N. The full InChI is InChI=1S/C45H68N4O11/c1-13-35-45(8)39(49(43(54)60-45)21-17-16-20-48-24-32(46-25-48)31-18-14-15-19-34(31)55-11)28(4)36(50)26(2)23-44(7,56-12)40(29(5)37(51)30(6)41(53)58-35)59-42-38(52)33(47(9)10)22-27(3)57-42/h14-15,18-19,24-30,33,35,38-40,42,52H,13,16-17,20-23H2,1-12H3/t26-,27+,28-,29+,30-,33-,35-,38+,39-,40-,42-,44-,45-/m1/s1.

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

(1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 841.06 g/mol, XLogP of 5.54, 12 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,13S,14R)-8-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[4-(2-methoxyphenyl)imidazol-1-yl]butyl]-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 11274451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).