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

About (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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 174093726) has the molecular formula C34H59N3O9 and a molecular weight of 653.86 g/mol. Its IUPAC name is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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	174093726
Molecular Formula	C34H59N3O9
Molecular Weight	653.86 g/mol
Exact Mass	653.43
IUPAC Name	(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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(CC)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)CC(N(C)C)C1O)[C@@H](C)C2=O
InChI	InChI=1S/C34H59N3O9/c1-12-24-34(9)26(35-31(41)46-34)22(6)37(13-2)18-19(3)17-33(8)28(45-29-25(38)23(36(10)11)16-20(4)43-29)21(5)27(39)32(7,14-15-42-33)30(40)44-24/h19-26,28-29,38H,12-18H2,1-11H3,(H,35,41)/t19-,20-,21+,22-,23?,24-,25?,26-,28-,29+,32+,33+,34-/m1/s1
InChIKey	UGXIWHRYWVIPQJ-SKOLJXMGSA-N
XLogP	3.13
TPSA	136.10 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	5
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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 174093726) is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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(CC)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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 UGXIWHRYWVIPQJ-SKOLJXMGSA-N. The full InChI is InChI=1S/C34H59N3O9/c1-12-24-34(9)26(35-31(41)46-34)22(6)37(13-2)18-19(3)17-33(8)28(45-29-25(38)23(36(10)11)16-20(4)43-29)21(5)27(39)32(7,14-15-42-33)30(40)44-24/h19-26,28-29,38H,12-18H2,1-11H3,(H,35,41)/t19-,20-,21+,22-,23?,24-,25?,26-,28-,29+,32+,33+,34-/m1/s1.

What are the key properties of (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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 653.86 g/mol, XLogP of 3.13, 5 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,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,11-diethyl-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 174093726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).