N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide

C41H57N3O10S — CID 59106516

About N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide

N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide (PubChem CID 59106516) has the molecular formula C41H57N3O10S and a molecular weight of 783.98 g/mol. Its IUPAC name is N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide
• PubChem CID: 59106516
• Molecular Formula: C41H57N3O10S
• Molecular Weight: 783.98 g/mol
• Exact Mass: 783.38
• IUPAC Name: N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide
• SMILES: CC1CC(C)C(O)C(O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3ccc(-c4ccccn4)s3)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)CC2(C)C)O1
• InChI: InChI=1S/C41H57N3O10S/c1-21-18-23(3)51-38(33(21)47)53-36-25(5)34(48)26(6)37(49)52-30(15-17-43-31(45)19-27-13-14-29(55-27)28-12-10-11-16-42-28)41(9)35(44-39(50)54-41)24(4)32(46)22(2)20-40(36,7)8/h10-14,16,21-26,30,33,35-36,38,47H,15,17-20H2,1-9H3,(H,43,45)(H,44,50)/t21?,22-,23?,24+,25+,26-,30-,33?,35-,36-,38?,41-/m1/s1
• InChIKey: ZFLUWLFMOUMWAK-CJTUYHADSA-N
• XLogP: 5.27
• TPSA: 179.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide?

The IUPAC name of N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide (CID 59106516) is N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide.

What is the SMILES notation for N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide?

The canonical SMILES for N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide is CC1CC(C)C(O)C(O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CCNC(=O)Cc3ccc(-c4ccccn4)s3)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)CC2(C)C)O1.

What is the InChIKey of N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide?

The InChIKey is ZFLUWLFMOUMWAK-CJTUYHADSA-N. The full InChI is InChI=1S/C41H57N3O10S/c1-21-18-23(3)51-38(33(21)47)53-36-25(5)34(48)26(6)37(49)52-30(15-17-43-31(45)19-27-13-14-29(55-27)28-12-10-11-16-42-28)41(9)35(44-39(50)54-41)24(4)32(46)22(2)20-40(36,7)8/h10-14,16,21-26,30,33,35-36,38,47H,15,17-20H2,1-9H3,(H,43,45)(H,44,50)/t21?,22-,23?,24+,25+,26-,30-,33?,35-,36-,38?,41-/m1/s1.

What are the key properties of N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide?

N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide has a molecular weight of 783.98 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,2R,5R,7R,8R,11R,13R,14R)-8-(3-hydroxy-4,6-dimethyloxan-2-yl)oxy-1,5,7,9,9,11,13-heptamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-(5-pyridin-2-ylthiophen-2-yl)acetamide is sourced from PubChem (CID 59106516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).