N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide

C36H66N4O9 — CID 174069165

About N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide

N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide (PubChem CID 174069165) has the molecular formula C36H66N4O9 and a molecular weight of 698.94 g/mol. Its IUPAC name is N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide.

Molecular Properties

• Compound Name: N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide
• PubChem CID: 174069165
• Molecular Formula: C36H66N4O9
• Molecular Weight: 698.94 g/mol
• Exact Mass: 698.48
• IUPAC Name: N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide
• SMILES: CC[C@H]1OC(=O)CC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](CNC3CCC3)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](NC=O)[C@]1(C)OC
• InChI: InChI=1S/C36H66N4O9/c1-12-29-36(6,46-11)32(38-21-41)24(4)40(9)20-22(2)18-35(5,45-10)33(23(3)28(42)17-30(43)48-29)49-34-31(44)27(39(7)8)16-26(47-34)19-37-25-14-13-15-25/h21-27,29,31-34,37,44H,12-20H2,1-11H3,(H,38,41)/t22-,23+,24-,26+,27?,29-,31-,32-,33-,34+,35-,36-/m1/s1
• InChIKey: WZZYZNSZOHJMQS-QOLMQJEKSA-N
• XLogP: 2.12
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.94
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide?

The IUPAC name of N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide (CID 174069165) is N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide.

What is the SMILES notation for N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide?

The canonical SMILES for N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide is CC[C@H]1OC(=O)CC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](CNC3CCC3)CC(N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@@H](NC=O)[C@]1(C)OC.

What is the InChIKey of N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide?

The InChIKey is WZZYZNSZOHJMQS-QOLMQJEKSA-N. The full InChI is InChI=1S/C36H66N4O9/c1-12-29-36(6,46-11)32(38-21-41)24(4)40(9)20-22(2)18-35(5,45-10)33(23(3)28(42)17-30(43)48-29)49-34-31(44)27(39(7)8)16-26(47-34)19-37-25-14-13-15-25/h21-27,29,31-34,37,44H,12-20H2,1-11H3,(H,38,41)/t22-,23+,24-,26+,27?,29-,31-,32-,33-,34+,35-,36-/m1/s1.

What are the key properties of N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide?

N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide has a molecular weight of 698.94 g/mol, XLogP of 2.12, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,4R,5R,8R,10R,11R,12R)-11-[(2S,3R,6S)-6-[(cyclobutylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-3,10-dimethoxy-3,5,6,8,10,12-hexamethyl-13,15-dioxo-1-oxa-6-azacyclopentadec-4-yl]formamide is sourced from PubChem (CID 174069165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).