[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate

C17H26N2O4 — CID 53324127

IUPAC[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34
InChIInChI=1S/C17H26N2O4/c1-10(20)23-14-8-13-12-5-3-7-18-6-2-4-11(15(12)18)9-19(13)17(22)16(14)21/h11-16,21H,2-9H2,1H3/t11-,12+,13+,14?,15-,16?/m0/s1
InChIKeyRWHNFNHPUXWHRP-SOFRMKLLSA-N
MW322.41 g/mol
LogP0.38
Rot. Bonds1

About [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate

[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate (PubChem CID 53324127) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
PubChem CID53324127
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34
InChIInChI=1S/C17H26N2O4/c1-10(20)23-14-8-13-12-5-3-7-18-6-2-4-11(15(12)18)9-19(13)17(22)16(14)21/h11-16,21H,2-9H2,1H3/t11-,12+,13+,14?,15-,16?/m0/s1
InChIKeyRWHNFNHPUXWHRP-SOFRMKLLSA-N
XLogP0.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate?
The IUPAC name of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate (CID 53324127) is [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate.
What is the SMILES notation for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate?
The canonical SMILES for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate is CC(=O)OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1O)[C@@H]34.
What is the InChIKey of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate?
The InChIKey is RWHNFNHPUXWHRP-SOFRMKLLSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-10(20)23-14-8-13-12-5-3-7-18-6-2-4-11(15(12)18)9-19(13)17(22)16(14)21/h11-16,21H,2-9H2,1H3/t11-,12+,13+,14?,15-,16?/m0/s1.
What are the key properties of [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate?
[(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate has a molecular weight of 322.41 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,9S,17S)-5-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate is sourced from PubChem (CID 53324127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).