(6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one

C28H48N8O4 — CID 139093199

IUPAC(6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one
SMILESO=C1[C@@H](CCO)CN2CCN3CCCN4CCN1[C@H]2[C@H]34.O=C1[C@H](CCO)CN2CCN3CCCN4CCN1[C@@H]2[C@@H]34
InChIInChI=1S/2C14H24N4O2/c2*19-9-2-11-10-17-6-5-15-3-1-4-16-7-8-18(14(11)20)13(17)12(15)16/h2*11-13,19H,1-10H2/t2*11-,12+,13-/m10/s1
InChIKeyVITDHJFQXUTGSI-CJVVTGNPSA-N
MW560.74 g/mol
LogP-2.37
Rot. Bonds4

About (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one

(6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one (PubChem CID 139093199) has the molecular formula C28H48N8O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one.

Molecular Properties

Compound Name(6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one
PubChem CID139093199
Molecular FormulaC28H48N8O4
Molecular Weight560.74 g/mol
Exact Mass560.38
IUPAC Name(6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one
SMILESO=C1[C@@H](CCO)CN2CCN3CCCN4CCN1[C@H]2[C@H]34.O=C1[C@H](CCO)CN2CCN3CCCN4CCN1[C@@H]2[C@@H]34
InChIInChI=1S/2C14H24N4O2/c2*19-9-2-11-10-17-6-5-15-3-1-4-16-7-8-18(14(11)20)13(17)12(15)16/h2*11-13,19H,1-10H2/t2*11-,12+,13-/m10/s1
InChIKeyVITDHJFQXUTGSI-CJVVTGNPSA-N
XLogP-2.37
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 5-2.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one?
The IUPAC name of (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one (CID 139093199) is (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one.
What is the SMILES notation for (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one?
The canonical SMILES for (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one is O=C1[C@@H](CCO)CN2CCN3CCCN4CCN1[C@H]2[C@H]34.O=C1[C@H](CCO)CN2CCN3CCCN4CCN1[C@@H]2[C@@H]34.
What is the InChIKey of (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one?
The InChIKey is VITDHJFQXUTGSI-CJVVTGNPSA-N. The full InChI is InChI=1S/2C14H24N4O2/c2*19-9-2-11-10-17-6-5-15-3-1-4-16-7-8-18(14(11)20)13(17)12(15)16/h2*11-13,19H,1-10H2/t2*11-,12+,13-/m10/s1.
What are the key properties of (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one?
(6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one has a molecular weight of 560.74 g/mol, XLogP of -2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,15R,16S)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one;(6R,15S,16R)-6-(2-hydroxyethyl)-1,4,8,11-tetrazatetracyclo[6.6.2.04,16.011,15]hexadecan-5-one is sourced from PubChem (CID 139093199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).