[(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate

C18H29NO4 — CID 22525096

IUPAC[(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@H](C)C[C@]34[C@@H]1CCCN3CCC[C@]24O
InChIInChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14-,15+,16+,17+,18-/m0/s1
InChIKeyZHMNKOPAHVBXQW-CQALKIJZSA-N
MW323.43 g/mol
LogP1.31
Rot. Bonds1

About [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate

[(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate (PubChem CID 22525096) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
PubChem CID22525096
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@H](C)C[C@]34[C@@H]1CCCN3CCC[C@]24O
InChIInChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14-,15+,16+,17+,18-/m0/s1
InChIKeyZHMNKOPAHVBXQW-CQALKIJZSA-N
XLogP1.31
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate?
The IUPAC name of [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate (CID 22525096) is [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate.
What is the SMILES notation for [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate?
The canonical SMILES for [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@H](C)C[C@]34[C@@H]1CCCN3CCC[C@]24O.
What is the InChIKey of [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate?
The InChIKey is ZHMNKOPAHVBXQW-CQALKIJZSA-N. The full InChI is InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14-,15+,16+,17+,18-/m0/s1.
What are the key properties of [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate?
[(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate has a molecular weight of 323.43 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,10S,11R,13S,14R,15S)-2,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate is sourced from PubChem (CID 22525096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).