(1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione

C37H64N4O9 — CID 167615566

About (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione

(1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (PubChem CID 167615566) has the molecular formula C37H64N4O9 and a molecular weight of 708.94 g/mol. Its IUPAC name is (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione.

Molecular Properties

• Compound Name: (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
• PubChem CID: 167615566
• Molecular Formula: C37H64N4O9
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.47
• IUPAC Name: (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
• SMILES: CC[C@H]1OC(=O)[C@@]2(C)CCO[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](CN(C)C3CC3)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C2=O
• InChI: InChI=1S/C37H64N4O9/c1-12-27-37(7)29(38-34(45)50-37)23(4)40(10)19-21(2)18-36(6)31(22(3)30(43)35(5,15-16-46-36)33(44)48-27)49-32-28(42)26(39(8)9)17-25(47-32)20-41(11)24-13-14-24/h21-29,31-32,42H,12-20H2,1-11H3,(H,38,45)/t21-,22+,23-,25+,26+,27-,28-,29-,31-,32+,35+,36-,37-/m1/s1
• InChIKey: LRMGWHTWNUEPKI-DUEFHNELSA-N
• XLogP: 2.81
• TPSA: 139.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
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 (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?

The IUPAC name of (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (CID 167615566) is (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione.

What is the SMILES notation for (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?

The canonical SMILES for (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is CC[C@H]1OC(=O)[C@@]2(C)CCO[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](CN(C)C3CC3)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C2=O.

What is the InChIKey of (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?

The InChIKey is LRMGWHTWNUEPKI-DUEFHNELSA-N. The full InChI is InChI=1S/C37H64N4O9/c1-12-27-37(7)29(38-34(45)50-37)23(4)40(10)19-21(2)18-36(6)31(22(3)30(43)35(5,15-16-46-36)33(44)48-27)49-32-28(42)26(39(8)9)17-25(47-32)20-41(11)24-13-14-24/h21-29,31-32,42H,12-20H2,1-11H3,(H,38,45)/t21-,22+,23-,25+,26+,27-,28-,29-,31-,32+,35+,36-,37-/m1/s1.

What are the key properties of (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?

(1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione has a molecular weight of 708.94 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S,3R,4S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,11,13,15,20-heptamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is sourced from PubChem (CID 167615566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).