(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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

C34H61N3O9 — CID 174068139

IUPAC(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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
SMILESCCOC(O[C@@H]1[C@@H](C)C(=O)[C@]2(C)CCO[C@@]1(C)C[C@@H](C)CN(C)[C@H](C)[C@H]1NC(=O)O[C@]1(C)[C@@H](CC)OC2=O)C(O)C(CC)N(C)C
InChIInChI=1S/C34H61N3O9/c1-13-23(36(10)11)25(38)29(42-15-3)45-28-21(5)27(39)32(7)16-17-43-33(28,8)18-20(4)19-37(12)22(6)26-34(9,46-31(41)35-26)24(14-2)44-30(32)40/h20-26,28-29,38H,13-19H2,1-12H3,(H,35,41)/t20-,21+,22-,23?,24-,25?,26-,28-,29?,32+,33+,34-/m1/s1
InChIKeyPLRYPOBRQACFGQ-AIIFTWQVSA-N
MW655.87 g/mol
LogP3.37
Rot. Bonds9

About (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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 174068139) has the molecular formula C34H61N3O9 and a molecular weight of 655.87 g/mol. Its IUPAC name is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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 CID174068139
Molecular FormulaC34H61N3O9
Molecular Weight655.87 g/mol
Exact Mass655.44
IUPAC Name(1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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
SMILESCCOC(O[C@@H]1[C@@H](C)C(=O)[C@]2(C)CCO[C@@]1(C)C[C@@H](C)CN(C)[C@H](C)[C@H]1NC(=O)O[C@]1(C)[C@@H](CC)OC2=O)C(O)C(CC)N(C)C
InChIInChI=1S/C34H61N3O9/c1-13-23(36(10)11)25(38)29(42-15-3)45-28-21(5)27(39)32(7)16-17-43-33(28,8)18-20(4)19-37(12)22(6)26-34(9,46-31(41)35-26)24(14-2)44-30(32)40/h20-26,28-29,38H,13-19H2,1-12H3,(H,35,41)/t20-,21+,22-,23?,24-,25?,26-,28-,29?,32+,33+,34-/m1/s1
InChIKeyPLRYPOBRQACFGQ-AIIFTWQVSA-N
XLogP3.37
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
(1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-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 170062955
(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
(1R,4R,5S,9R,10S,13S,15R,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-[(pyridin-3-ylmethylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
CID 167621024
(1R,4S,5R,9R,10S,13S,15S,22R,23S)-23-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-1,5,10,13,15,22-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.5.3.05,9]tricosane-2,7,18,21-tetrone
CID 174094554
(1S,4R,5S,9R,10R,13R,15R,20R,21R)-21-[(2S)-4-(dimethylamino)-3-hydroxy-6-[(propan-2-ylamino)methyl]oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-11-azatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
CID 167669103
(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13,14-heptamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 157176740
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-3-hydroxy-6-[[methyl(propan-2-yl)amino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 165163152
(1S,2R,5S,7R,9R,11R,14R,15R)-2-ethyl-5-fluoro-1,5,7,8,9,11,13,14-octamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 121373500
(2R,3S,4R,5R,8R,10R,11R,12R,14S)-11-[(2S)-butan-2-yl]-2-ethyl-14-fluoro-3,4-dihydroxy-10-methoxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-13,15-dione
CID 71066629

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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 174068139) is (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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 CCOC(O[C@@H]1[C@@H](C)C(=O)[C@]2(C)CCO[C@@]1(C)C[C@@H](C)CN(C)[C@H](C)[C@H]1NC(=O)O[C@]1(C)[C@@H](CC)OC2=O)C(O)C(CC)N(C)C.
What is the InChIKey of (1S,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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 PLRYPOBRQACFGQ-AIIFTWQVSA-N. The full InChI is InChI=1S/C34H61N3O9/c1-13-23(36(10)11)25(38)29(42-15-3)45-28-21(5)27(39)32(7)16-17-43-33(28,8)18-20(4)19-37(12)22(6)26-34(9,46-31(41)35-26)24(14-2)44-30(32)40/h20-26,28-29,38H,13-19H2,1-12H3,(H,35,41)/t20-,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-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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,15S,20R,21R)-21-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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 655.87 g/mol, XLogP of 3.37, 9 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-[(1S)-3-(dimethylamino)-1-ethoxy-2-hydroxypentoxy]-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 174068139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).