(1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol

C28H47NO2 — CID 162828728

IUPAC(1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol
SMILESCCCCC[C@H]1C[C@H]2[C@H]3NCCC[C@@H]3C[C@@]34[C@@H](O)C[C@]5(C)CCC[C@@](O)(C5)[C@@H]3C[C@]24C1
InChIInChI=1S/C28H47NO2/c1-3-4-5-8-19-13-21-24-20(9-6-12-29-24)15-28-22(16-26(21,28)14-19)27(31)11-7-10-25(2,18-27)17-23(28)30/h19-24,29-31H,3-18H2,1-2H3/t19-,20+,21-,22-,23-,24-,25-,26+,27+,28-/m0/s1
InChIKeyDHPRFXRUFQVKLG-IQGRAYCCSA-N
MW429.69 g/mol
LogP5.43
Rot. Bonds4

About (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol

(1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol (PubChem CID 162828728) has the molecular formula C28H47NO2 and a molecular weight of 429.69 g/mol. Its IUPAC name is (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol.

Molecular Properties

Compound Name(1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol
PubChem CID162828728
Molecular FormulaC28H47NO2
Molecular Weight429.69 g/mol
Exact Mass429.36
IUPAC Name(1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol
SMILESCCCCC[C@H]1C[C@H]2[C@H]3NCCC[C@@H]3C[C@@]34[C@@H](O)C[C@]5(C)CCC[C@@](O)(C5)[C@@H]3C[C@]24C1
InChIInChI=1S/C28H47NO2/c1-3-4-5-8-19-13-21-24-20(9-6-12-29-24)15-28-22(16-26(21,28)14-19)27(31)11-7-10-25(2,18-27)17-23(28)30/h19-24,29-31H,3-18H2,1-2H3/t19-,20+,21-,22-,23-,24-,25-,26+,27+,28-/m0/s1
InChIKeyDHPRFXRUFQVKLG-IQGRAYCCSA-N
XLogP5.43
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.69
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol?
The IUPAC name of (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol (CID 162828728) is (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol.
What is the SMILES notation for (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol?
The canonical SMILES for (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol is CCCCC[C@H]1C[C@H]2[C@H]3NCCC[C@@H]3C[C@@]34[C@@H](O)C[C@]5(C)CCC[C@@](O)(C5)[C@@H]3C[C@]24C1.
What is the InChIKey of (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol?
The InChIKey is DHPRFXRUFQVKLG-IQGRAYCCSA-N. The full InChI is InChI=1S/C28H47NO2/c1-3-4-5-8-19-13-21-24-20(9-6-12-29-24)15-28-22(16-26(21,28)14-19)27(31)11-7-10-25(2,18-27)17-23(28)30/h19-24,29-31H,3-18H2,1-2H3/t19-,20+,21-,22-,23-,24-,25-,26+,27+,28-/m0/s1.
What are the key properties of (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol?
(1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol has a molecular weight of 429.69 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S,8R,9S,14R,16R,17S,19S)-19-methyl-6-pentyl-10-azahexacyclo[17.3.1.02,16.04,8.04,16.09,14]tricosane-1,17-diol is sourced from PubChem (CID 162828728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).