N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide

C42H59N3O12 — CID 53320006

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

N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide (PubChem CID 53320006) has the molecular formula C42H59N3O12 and a molecular weight of 797.94 g/mol. Its IUPAC name is N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide
• PubChem CID: 53320006
• Molecular Formula: C42H59N3O12
• Molecular Weight: 797.94 g/mol
• Exact Mass: 797.41
• IUPAC Name: N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide
• SMILES: C[C@H]1C(=O)O[C@H](CCNC(=O)Cc2cccc(-c3ccco3)c2)[C@@]2(C)OC(=O)N[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@H](C)C1=O
• InChI: InChI=1S/C42H59N3O12/c1-22-21-41(6,52)37(56-39-35(49)29(45(8)9)18-23(2)54-39)25(4)34(48)26(5)38(50)55-31(42(7)36(24(3)33(22)47)44-40(51)57-42)15-16-43-32(46)20-27-12-10-13-28(19-27)30-14-11-17-53-30/h10-14,17,19,22-26,29,31,35-37,39,49,52H,15-16,18,20-21H2,1-9H3,(H,43,46)(H,44,51)/t22-,23-,24+,25+,26-,29+,31-,35?,36-,37-,39+,41-,42-/m1/s1
• InChIKey: DMSLVPBURQTCAM-DSPQCSRZSA-N
• XLogP: 3.42
• TPSA: 203.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.94
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide?

The IUPAC name of N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide (CID 53320006) is N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide.

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

The canonical SMILES for N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide is C[C@H]1C(=O)O[C@H](CCNC(=O)Cc2cccc(-c3ccco3)c2)[C@@]2(C)OC(=O)N[C@@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@H](C)C1=O.

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

The InChIKey is DMSLVPBURQTCAM-DSPQCSRZSA-N. The full InChI is InChI=1S/C42H59N3O12/c1-22-21-41(6,52)37(56-39-35(49)29(45(8)9)18-23(2)54-39)25(4)34(48)26(5)38(50)55-31(42(7)36(24(3)33(22)47)44-40(51)57-42)15-16-43-32(46)20-27-12-10-13-28(19-27)30-14-11-17-53-30/h10-14,17,19,22-26,29,31,35-37,39,49,52H,15-16,18,20-21H2,1-9H3,(H,43,46)(H,44,51)/t22-,23-,24+,25+,26-,29+,31-,35?,36-,37-,39+,41-,42-/m1/s1.

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

N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide has a molecular weight of 797.94 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-2-yl]ethyl]-2-[3-(furan-2-yl)phenyl]acetamide is sourced from PubChem (CID 53320006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).