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

C34H54F3N3O10 — CID 174068986

About (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (PubChem CID 174068986) has the molecular formula C34H54F3N3O10 and a molecular weight of 721.81 g/mol. Its IUPAC name is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
• PubChem CID: 174068986
• Molecular Formula: C34H54F3N3O10
• Molecular Weight: 721.81 g/mol
• Exact Mass: 721.38
• IUPAC Name: (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-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(=O)C(F)(F)F)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1O)[C@@H](C)C2=O
• InChI: InChI=1S/C34H54F3N3O10/c1-11-22-33(8)24(38-30(45)50-33)20(5)40(28(43)34(35,36)37)16-17(2)15-32(7)26(49-27-23(41)21(39(9)10)14-18(3)47-27)19(4)25(42)31(6,12-13-46-32)29(44)48-22/h17-24,26-27,41H,11-16H2,1-10H3,(H,38,45)/t17-,18?,19+,20-,21?,22-,23?,24-,26-,27+,31+,32+,33-/m1/s1
• InChIKey: UYEYLHZREIRWDG-JGBWGMGTSA-N
• XLogP: 3.20
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.81
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (CID 174068986) is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-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(=O)C(F)(F)F)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1OC(C)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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?

The InChIKey is UYEYLHZREIRWDG-JGBWGMGTSA-N. The full InChI is InChI=1S/C34H54F3N3O10/c1-11-22-33(8)24(38-30(45)50-33)20(5)40(28(43)34(35,36)37)16-17(2)15-32(7)26(49-27-23(41)21(39(9)10)14-18(3)47-27)19(4)25(42)31(6,12-13-46-32)29(44)48-22/h17-24,26-27,41H,11-16H2,1-10H3,(H,38,45)/t17-,18?,19+,20-,21?,22-,23?,24-,26-,27+,31+,32+,33-/m1/s1.

What are the key properties of (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-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)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione has a molecular weight of 721.81 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-11-(2,2,2-trifluoroacetyl)-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is sourced from PubChem (CID 174068986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).