[(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate

C20H21NO5 — CID 101333904

IUPAC[(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2C[C@@H](Nc3c2ccc2ccccc32)[C@@H]1OC(C)=O
InChIInChI=1S/C20H21NO5/c1-11(22)24-10-18-20(25-12(2)23)16-9-17(26-18)15-8-7-13-5-3-4-6-14(13)19(15)21-16/h3-8,16-18,20-21H,9-10H2,1-2H3/t16-,17-,18-,20+/m1/s1
InChIKeyDWEDRMGULQAHBT-MLYOOKFZSA-N
MW355.39 g/mol
LogP2.96
Rot. Bonds3

About [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate

[(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate (PubChem CID 101333904) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate
PubChem CID101333904
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2C[C@@H](Nc3c2ccc2ccccc32)[C@@H]1OC(C)=O
InChIInChI=1S/C20H21NO5/c1-11(22)24-10-18-20(25-12(2)23)16-9-17(26-18)15-8-7-13-5-3-4-6-14(13)19(15)21-16/h3-8,16-18,20-21H,9-10H2,1-2H3/t16-,17-,18-,20+/m1/s1
InChIKeyDWEDRMGULQAHBT-MLYOOKFZSA-N
XLogP2.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate with MolForge

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Related Compounds

[(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate
CID 101333901
[(1R,9R,10S,11R)-10-acetyloxy-6-bromo-4-methyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate
CID 101333899
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102151354
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 124893055
[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 124893056

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate?
The IUPAC name of [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate (CID 101333904) is [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate.
What is the SMILES notation for [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate?
The canonical SMILES for [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2C[C@@H](Nc3c2ccc2ccccc32)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate?
The InChIKey is DWEDRMGULQAHBT-MLYOOKFZSA-N. The full InChI is InChI=1S/C20H21NO5/c1-11(22)24-10-18-20(25-12(2)23)16-9-17(26-18)15-8-7-13-5-3-4-6-14(13)19(15)21-16/h3-8,16-18,20-21H,9-10H2,1-2H3/t16-,17-,18-,20+/m1/s1.
What are the key properties of [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate?
[(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate has a molecular weight of 355.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate is sourced from PubChem (CID 101333904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).