(1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

C16H25NO3 — CID 12042007

IUPAC(1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
SMILESO=C1C[C@@H]2[C@@H](O)[C@@H](CO)C[C@@H]3N4CCC[C@H]1[C@]23CCC4
InChIInChI=1S/C16H25NO3/c18-9-10-7-14-16-4-2-6-17(14)5-1-3-11(16)13(19)8-12(16)15(10)20/h10-12,14-15,18,20H,1-9H2/t10-,11-,12-,14+,15+,16-/m1/s1
InChIKeyUABXUHQVNRWPBS-YZCODSNBSA-N
MW279.38 g/mol
LogP0.81
Rot. Bonds1

About (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one

(1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one (PubChem CID 12042007) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one.

Molecular Properties

Compound Name(1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
PubChem CID12042007
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one
SMILESO=C1C[C@@H]2[C@@H](O)[C@@H](CO)C[C@@H]3N4CCC[C@H]1[C@]23CCC4
InChIInChI=1S/C16H25NO3/c18-9-10-7-14-16-4-2-6-17(14)5-1-3-11(16)13(19)8-12(16)15(10)20/h10-12,14-15,18,20H,1-9H2/t10-,11-,12-,14+,15+,16-/m1/s1
InChIKeyUABXUHQVNRWPBS-YZCODSNBSA-N
XLogP0.81
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The IUPAC name of (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one (CID 12042007) is (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one.
What is the SMILES notation for (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The canonical SMILES for (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one is O=C1C[C@@H]2[C@@H](O)[C@@H](CO)C[C@@H]3N4CCC[C@H]1[C@]23CCC4.
What is the InChIKey of (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
The InChIKey is UABXUHQVNRWPBS-YZCODSNBSA-N. The full InChI is InChI=1S/C16H25NO3/c18-9-10-7-14-16-4-2-6-17(14)5-1-3-11(16)13(19)8-12(16)15(10)20/h10-12,14-15,18,20H,1-9H2/t10-,11-,12-,14+,15+,16-/m1/s1.
What are the key properties of (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one?
(1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one has a molecular weight of 279.38 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6S,9S)-5-hydroxy-4-(hydroxymethyl)-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one is sourced from PubChem (CID 12042007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).