3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile

C39H61N5O9 — CID 174068271

About 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile

3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile (PubChem CID 174068271) has the molecular formula C39H61N5O9 and a molecular weight of 743.94 g/mol. Its IUPAC name is 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile
• PubChem CID: 174068271
• Molecular Formula: C39H61N5O9
• Molecular Weight: 743.94 g/mol
• Exact Mass: 743.45
• IUPAC Name: 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile
• SMILES: CC[C@@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](CNCc3cccc(C#N)c3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@]12C
• InChI: InChI=1S/C39H61N5O9/c1-11-30-39(7)33(43-37(48)53-39)25(5)42-19-22(2)17-38(6,49-10)34(23(3)31(45)24(4)35(47)51-30)52-36-32(46)29(44(8)9)16-28(50-36)21-41-20-27-14-12-13-26(15-27)18-40/h12-15,22-25,28-30,32-34,36,41-42,46H,11,16-17,19-21H2,1-10H3,(H,43,48)/t22-,23+,24?,25-,28+,29?,30+,32?,33-,34-,36+,38-,39-/m1/s1
• InChIKey: GPJAKPXRYGHSKV-OTKNAQQWSA-N
• XLogP: 2.89
• TPSA: 180.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.94
LogP ≤ 5	2.89
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 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile?

The IUPAC name of 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile (CID 174068271) is 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile.

What is the SMILES notation for 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile?

The canonical SMILES for 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile is CC[C@@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](CNCc3cccc(C#N)c3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@]12C.

What is the InChIKey of 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile?

The InChIKey is GPJAKPXRYGHSKV-OTKNAQQWSA-N. The full InChI is InChI=1S/C39H61N5O9/c1-11-30-39(7)33(43-37(48)53-39)25(5)42-19-22(2)17-38(6,49-10)34(23(3)31(45)24(4)35(47)51-30)52-36-32(46)29(44(8)9)16-28(50-36)21-41-20-27-14-12-13-26(15-27)18-40/h12-15,22-25,28-30,32-34,36,41-42,46H,11,16-17,19-21H2,1-10H3,(H,43,48)/t22-,23+,24?,25-,28+,29?,30+,32?,33-,34-,36+,38-,39-/m1/s1.

What are the key properties of 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile?

3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile has a molecular weight of 743.94 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 174068271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).