(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

C36H63N3O9 — CID 167669103

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@@]2(C)CCO[C@](C)(C[C@@H](C)CN[C@H](C)[C@H]3CC(=O)O[C@@]31C)[C@H](O[C@@H]1OC(CNC(C)C)CC(N(C)C)C1O)[C@@H](C)C2=O
InChIInChI=1S/C36H63N3O9/c1-12-27-36(9)25(16-28(40)48-36)23(6)38-18-21(4)17-35(8)31(22(5)30(42)34(7,13-14-44-35)33(43)46-27)47-32-29(41)26(39(10)11)15-24(45-32)19-37-20(2)3/h20-27,29,31-32,37-38,41H,12-19H2,1-11H3/t21-,22+,23-,24?,25-,26?,27-,29?,31-,32+,34+,35-,36+/m1/s1
InChIKeyTVLPHFMBXRURPM-YKVIVDOHSA-N
MW681.91 g/mol
LogP2.83
Rot. Bonds7

About (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

(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 (PubChem CID 167669103) has the molecular formula C36H63N3O9 and a molecular weight of 681.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167669103
Molecular FormulaC36H63N3O9
Molecular Weight681.91 g/mol
Exact Mass681.46
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@@]2(C)CCO[C@](C)(C[C@@H](C)CN[C@H](C)[C@H]3CC(=O)O[C@@]31C)[C@H](O[C@@H]1OC(CNC(C)C)CC(N(C)C)C1O)[C@@H](C)C2=O
InChIInChI=1S/C36H63N3O9/c1-12-27-36(9)25(16-28(40)48-36)23(6)38-18-21(4)17-35(8)31(22(5)30(42)34(7,13-14-44-35)33(43)46-27)47-32-29(41)26(39(10)11)15-24(45-32)19-37-20(2)3/h20-27,29,31-32,37-38,41H,12-19H2,1-11H3/t21-,22+,23-,24?,25-,26?,27-,29?,31-,32+,34+,35-,36+/m1/s1
InChIKeyTVLPHFMBXRURPM-YKVIVDOHSA-N
XLogP2.83
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.91
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-18-ethenyl-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 167645513
(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
(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
(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
(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
methyl 2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetate
CID 167603563
(1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-6-[(2-fluoroethylamino)methyl]-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
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2-[[4-(dimethylamino)-6-[[(1R,2R,5R,7R,8R,9R,14R,15S)-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-10,12,17-trioxo-13,16-dioxa-3-azabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]acetamide
CID 167617416
(1R,2R,5R,7R,8R,9R,14R,15S)-8-[4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
CID 167693954
(1R,2R,5R,7R,8R,9R,14R,15S)-8-[6-[[1-bicyclo[1.1.1]pentanyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16-dioxa-3-azabicyclo[13.3.0]octadecane-10,12,17-trione
CID 167638184

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@@]2(C)CCO[C@](C)(C[C@@H](C)CN[C@H](C)[C@H]3CC(=O)O[C@@]31C)[C@H](O[C@@H]1OC(CNC(C)C)CC(N(C)C)C1O)[C@@H](C)C2=O.
What is the InChIKey of (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?
The InChIKey is TVLPHFMBXRURPM-YKVIVDOHSA-N. The full InChI is InChI=1S/C36H63N3O9/c1-12-27-36(9)25(16-28(40)48-36)23(6)38-18-21(4)17-35(8)31(22(5)30(42)34(7,13-14-44-35)33(43)46-27)47-32-29(41)26(39(10)11)15-24(45-32)19-37-20(2)3/h20-27,29,31-32,37-38,41H,12-19H2,1-11H3/t21-,22+,23-,24?,25-,26?,27-,29?,31-,32+,34+,35-,36+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 681.91 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 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)-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 is sourced from PubChem (CID 167669103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).