(1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

C16H25NO3 — CID 53348226

IUPAC(1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
SMILESC[C@@H]1C[C@H]2CC(=O)[C@@]3(O)CCCN4CCC[C@]23[C@@]4(O)C1
InChIInChI=1S/C16H25NO3/c1-11-8-12-9-13(18)15(19)5-3-7-17-6-2-4-14(12,15)16(17,20)10-11/h11-12,19-20H,2-10H2,1H3/t11-,12+,14+,15+,16+/m1/s1
InChIKeyPBTGBPAHHPAEDR-MLEONAHRSA-N
MW279.38 g/mol
LogP1.30
Rot. Bonds

About (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

(1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one (PubChem CID 53348226) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one.

Molecular Properties

Compound Name(1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
PubChem CID53348226
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
SMILESC[C@@H]1C[C@H]2CC(=O)[C@@]3(O)CCCN4CCC[C@]23[C@@]4(O)C1
InChIInChI=1S/C16H25NO3/c1-11-8-12-9-13(18)15(19)5-3-7-17-6-2-4-14(12,15)16(17,20)10-11/h11-12,19-20H,2-10H2,1H3/t11-,12+,14+,15+,16+/m1/s1
InChIKeyPBTGBPAHHPAEDR-MLEONAHRSA-N
XLogP1.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The IUPAC name of (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one (CID 53348226) is (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one.
What is the SMILES notation for (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The canonical SMILES for (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one is C[C@@H]1C[C@H]2CC(=O)[C@@]3(O)CCCN4CCC[C@]23[C@@]4(O)C1.
What is the InChIKey of (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The InChIKey is PBTGBPAHHPAEDR-MLEONAHRSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-8-12-9-13(18)15(19)5-3-7-17-6-2-4-14(12,15)16(17,20)10-11/h11-12,19-20H,2-10H2,1H3/t11-,12+,14+,15+,16+/m1/s1.
What are the key properties of (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
(1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one has a molecular weight of 279.38 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,9R)-2,9-dihydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one is sourced from PubChem (CID 53348226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).