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

C35H60N4O9 — CID 174068329

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

(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (PubChem CID 174068329) has the molecular formula C35H60N4O9 and a molecular weight of 680.88 g/mol. Its IUPAC name is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-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,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
• PubChem CID: 174068329
• Molecular Formula: C35H60N4O9
• Molecular Weight: 680.88 g/mol
• Exact Mass: 680.44
• IUPAC Name: (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-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@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1OC(CNC3CC3)CC(N(C)C)C1O)[C@@H](C)C2=O
• InChI: InChI=1S/C35H60N4O9/c1-10-25-35(7)27(38-32(43)48-35)21(4)36-17-19(2)16-34(6)29(20(3)28(41)33(5,13-14-44-34)31(42)46-25)47-30-26(40)24(39(8)9)15-23(45-30)18-37-22-11-12-22/h19-27,29-30,36-37,40H,10-18H2,1-9H3,(H,38,43)/t19-,20+,21-,23?,24?,25-,26?,27-,29-,30+,33+,34+,35-/m1/s1
• InChIKey: VQNXIHMUEQJBKS-ATVMBNLVSA-N
• XLogP: 2.13
• TPSA: 156.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.88
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
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,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-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,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (CID 174068329) is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-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,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-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,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-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@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1OC(CNC3CC3)CC(N(C)C)C1O)[C@@H](C)C2=O.

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

The InChIKey is VQNXIHMUEQJBKS-ATVMBNLVSA-N. The full InChI is InChI=1S/C35H60N4O9/c1-10-25-35(7)27(38-32(43)48-35)21(4)36-17-19(2)16-34(6)29(20(3)28(41)33(5,13-14-44-34)31(42)46-25)47-30-26(40)24(39(8)9)15-23(45-30)18-37-22-11-12-22/h19-27,29-30,36-37,40H,10-18H2,1-9H3,(H,38,43)/t19-,20+,21-,23?,24?,25-,26?,27-,29-,30+,33+,34+,35-/m1/s1.

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

(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione has a molecular weight of 680.88 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-6-[(cyclopropylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is sourced from PubChem (CID 174068329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).