(2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C40H59N5O9 — CID 59078310

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

(2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59078310) has the molecular formula C40H59N5O9 and a molecular weight of 753.94 g/mol. Its IUPAC name is (2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 59078310
• Molecular Formula: C40H59N5O9
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.43
• IUPAC Name: (2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-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](OC2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2NCCCn1cnc(-c2cccnc2)c1
• InChI: InChI=1S/C40H59N5O9/c1-10-30-35-31(45(39(50)53-35)43-15-12-16-44-20-29(42-21-44)28-13-11-14-41-19-28)25(5)32(46)23(3)18-40(8,9)36(26(6)34(48)27(7)37(49)52-30)54-38-33(47)22(2)17-24(4)51-38/h11,13-14,19-27,30-31,33,35-36,38,43,47H,10,12,15-18H2,1-9H3/t22-,23+,24+,25+,26-,27+,30+,31+,33+,35?,36+,38?/m0/s1
• InChIKey: UESCWVCZKDRJBJ-NTSKMRSKSA-N
• XLogP: 4.98
• TPSA: 171.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
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 (2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59078310) is (2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-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](OC2O[C@H](C)C[C@H](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]2C1OC(=O)N2NCCCn1cnc(-c2cccnc2)c1.

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

The InChIKey is UESCWVCZKDRJBJ-NTSKMRSKSA-N. The full InChI is InChI=1S/C40H59N5O9/c1-10-30-35-31(45(39(50)53-35)43-15-12-16-44-20-29(42-21-44)28-13-11-14-41-19-28)25(5)32(46)23(3)18-40(8,9)36(26(6)34(48)27(7)37(49)52-30)54-38-33(47)22(2)17-24(4)51-38/h11,13-14,19-27,30-31,33,35-36,38,43,47H,10,12,15-18H2,1-9H3/t22-,23+,24+,25+,26-,27+,30+,31+,33+,35?,36+,38?/m0/s1.

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

(2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 753.94 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,7R,8R,11R,13R,14R)-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59078310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).