[(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate

C17H25NO8 — CID 10619210

IUPAC[(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H]2ON3C[C@H]4OC(C)(C)O[C@H]4[C@@H]3[C@H]21
InChIInChI=1S/C17H25NO8/c1-7-13(22-8(2)19)15(23-9(3)20)11-12-14-10(24-17(4,5)25-14)6-18(12)26-16(11)21-7/h7,10-16H,6H2,1-5H3/t7-,10+,11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyHLYBPDYAFAFZJA-UVBHWICQSA-N
MW371.39 g/mol
LogP0.36
Rot. Bonds2

About [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate

[(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate (PubChem CID 10619210) has the molecular formula C17H25NO8 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate
PubChem CID10619210
Molecular FormulaC17H25NO8
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name[(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H]2ON3C[C@H]4OC(C)(C)O[C@H]4[C@@H]3[C@H]21
InChIInChI=1S/C17H25NO8/c1-7-13(22-8(2)19)15(23-9(3)20)11-12-14-10(24-17(4,5)25-14)6-18(12)26-16(11)21-7/h7,10-16H,6H2,1-5H3/t7-,10+,11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyHLYBPDYAFAFZJA-UVBHWICQSA-N
XLogP0.36
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate with MolForge

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Related Compounds

[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
dimethyl (1R,2R,10R,11S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecane-10,11-dicarboxylate
CID 10590396
[(2R,3aR,5S,6S,7R,7aR)-7-acetyloxy-2-cyano-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 14035379
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(3aR,5S,6S,7R,7aR)-7-acetyloxy-2,5-dimethyl-2-[[(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]-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 23267035
[(2S,3S,4R,5S,6R)-6-[[(3aR,4R,6R,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 162922079
[(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] acetate
CID 10422539
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
[(1R,2R,6S,7S,10R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 135028280
[(1S,2S,6R,7R,10S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 132500897

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate?
The IUPAC name of [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate (CID 10619210) is [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H]2ON3C[C@H]4OC(C)(C)O[C@H]4[C@@H]3[C@H]21.
What is the InChIKey of [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate?
The InChIKey is HLYBPDYAFAFZJA-UVBHWICQSA-N. The full InChI is InChI=1S/C17H25NO8/c1-7-13(22-8(2)19)15(23-9(3)20)11-12-14-10(24-17(4,5)25-14)6-18(12)26-16(11)21-7/h7,10-16H,6H2,1-5H3/t7-,10+,11-,12-,13-,14+,15-,16-/m0/s1.
What are the key properties of [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate?
[(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate has a molecular weight of 371.39 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5S,7S,11R,15S)-3-acetyloxy-5,13,13-trimethyl-6,8,12,14-tetraoxa-9-azatetracyclo[7.6.0.02,7.011,15]pentadecan-4-yl] acetate is sourced from PubChem (CID 10619210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).