[(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate

C22H27NO7 — CID 15978383

IUPAC[(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate
SMILESCOC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3)C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27NO7/c1-11(24)29-16-10-22-7-8-23-14(18(22)21(28-4)20(16)30-12(2)25)9-13-5-6-15(27-3)19(26)17(13)22/h5-6,14,16,20,23,26H,7-10H2,1-4H3/t14-,16+,20+,22-/m1/s1
InChIKeyXAQZCUNTDGRIEM-BJKXHWDHSA-N
MW417.46 g/mol
LogP1.72
Rot. Bonds4

About [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate

[(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate (PubChem CID 15978383) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate.

Molecular Properties

Compound Name[(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate
PubChem CID15978383
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Name[(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate
SMILESCOC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3)C[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H27NO7/c1-11(24)29-16-10-22-7-8-23-14(18(22)21(28-4)20(16)30-12(2)25)9-13-5-6-15(27-3)19(26)17(13)22/h5-6,14,16,20,23,26H,7-10H2,1-4H3/t14-,16+,20+,22-/m1/s1
InChIKeyXAQZCUNTDGRIEM-BJKXHWDHSA-N
XLogP1.72
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate?
The IUPAC name of [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate (CID 15978383) is [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate.
What is the SMILES notation for [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate?
The canonical SMILES for [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate is COC1=C2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3)C[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate?
The InChIKey is XAQZCUNTDGRIEM-BJKXHWDHSA-N. The full InChI is InChI=1S/C22H27NO7/c1-11(24)29-16-10-22-7-8-23-14(18(22)21(28-4)20(16)30-12(2)25)9-13-5-6-15(27-3)19(26)17(13)22/h5-6,14,16,20,23,26H,7-10H2,1-4H3/t14-,16+,20+,22-/m1/s1.
What are the key properties of [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate?
[(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate has a molecular weight of 417.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate is sourced from PubChem (CID 15978383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).