(1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

C22H33NO11 — CID 11179270

IUPAC(1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H]3OC(=O)N[C@@H]13)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H33NO11/c1-20(2)26-8-10-12(30-20)14-11(23-19(24)29-14)17(27-10)25-7-9-13-15(32-21(3,4)31-13)16-18(28-9)34-22(5,6)33-16/h9-18H,7-8H2,1-6H3,(H,23,24)/t9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1
InChIKeyOUFFALHGSGFFIG-YEEDDRBPSA-N
MW487.50 g/mol
LogP0.75
Rot. Bonds3

About (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one

(1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 11179270) has the molecular formula C22H33NO11 and a molecular weight of 487.50 g/mol. Its IUPAC name is (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID11179270
Molecular FormulaC22H33NO11
Molecular Weight487.50 g/mol
Exact Mass487.21
IUPAC Name(1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H]3OC(=O)N[C@@H]13)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C22H33NO11/c1-20(2)26-8-10-12(30-20)14-11(23-19(24)29-14)17(27-10)25-7-9-13-15(32-21(3,4)31-13)16-18(28-9)34-22(5,6)33-16/h9-18H,7-8H2,1-6H3,(H,23,24)/t9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1
InChIKeyOUFFALHGSGFFIG-YEEDDRBPSA-N
XLogP0.75
TPSA121.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one with MolForge

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Related Compounds

(1S,2R,6S,7S,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one
CID 11363777
(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
(1R,2S,6R,7R,9R)-7-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14077905
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340
(1S,2R,6R,7R,9R)-7-methoxy-12,12-dimethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 124796254
2-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]ethanol
CID 101335184
(1S,2R,6R,8R,9S)-8-[[[[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy-ethoxyphosphoryl]methyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphoryl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 101422677
(1S,2R,6R,8R,9S)-8-[[[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy-ethoxyphosphoryl]methyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phosphoryl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11974851
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dihydrogen phosphate
CID 11221476
(2S,3S)-1,4-bis[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]butane-2,3-diol
CID 11192762
[(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 177481347

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one (CID 11179270) is (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H]3OC(=O)N[C@@H]13)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is OUFFALHGSGFFIG-YEEDDRBPSA-N. The full InChI is InChI=1S/C22H33NO11/c1-20(2)26-8-10-12(30-20)14-11(23-19(24)29-14)17(27-10)25-7-9-13-15(32-21(3,4)31-13)16-18(28-9)34-22(5,6)33-16/h9-18H,7-8H2,1-6H3,(H,23,24)/t9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1.
What are the key properties of (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one?
(1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 487.50 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,9R)-12,12-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 11179270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).