(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione

C42H66N6O11 — CID 11766006

About (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 11766006) has the molecular formula C42H66N6O11 and a molecular weight of 831.02 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 11766006
• Molecular Formula: C42H66N6O11
• Molecular Weight: 831.02 g/mol
• Exact Mass: 830.48
• IUPAC Name: (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)N[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C42H66N6O11/c1-11-31-42(7)36(48(40(54)59-42)18-13-12-17-47-21-29(44-23-47)28-15-14-16-43-20-28)27(5)45-24(2)19-41(6,55-10)37(25(3)33(50)26(4)38(53)57-31)58-39-35(52)32(46(8)9)34(51)30(22-49)56-39/h14-16,20-21,23-27,30-32,34-37,39,45,49,51-52H,11-13,17-19,22H2,1-10H3/t24-,25+,26-,27-,30-,31-,32-,34+,35+,36-,37-,39+,41+,42-/m1/s1
• InChIKey: WOAYUGVKZZDUSD-HZZNXKFZSA-N
• XLogP: 2.40
• TPSA: 207.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.02
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 11766006) is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)N[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is WOAYUGVKZZDUSD-HZZNXKFZSA-N. The full InChI is InChI=1S/C42H66N6O11/c1-11-31-42(7)36(48(40(54)59-42)18-13-12-17-47-21-29(44-23-47)28-15-14-16-43-20-28)27(5)45-24(2)19-41(6,55-10)37(25(3)33(50)26(4)38(53)57-31)58-39-35(52)32(46(8)9)34(51)30(22-49)56-39/h14-16,20-21,23-27,30-32,34-37,39,45,49,51-52H,11-13,17-19,22H2,1-10H3/t24-,25+,26-,27-,30-,31-,32-,34+,35+,36-,37-,39+,41+,42-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 831.02 g/mol, XLogP of 2.40, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(2S,3S,4R,5R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-12,15-diazabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 11766006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).