(1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol

C27H27NO — CID 90675139

IUPAC(1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
SMILESO[C@]1(c2ccccc2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C27H27NO/c29-27(21-9-2-1-3-10-21)15-16-28-18-24-22-11-5-4-7-19(22)13-14-20-8-6-12-23(26(20)24)25(28)17-27/h1-12,24-25,29H,13-18H2/t24-,25-,27-/m1/s1
InChIKeyXGYJKYWVFOUJAD-RGSZASNESA-N
MW381.52 g/mol
LogP4.96
Rot. Bonds1

About (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol

(1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol (PubChem CID 90675139) has the molecular formula C27H27NO and a molecular weight of 381.52 g/mol. Its IUPAC name is (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol.

Molecular Properties

Compound Name(1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
PubChem CID90675139
Molecular FormulaC27H27NO
Molecular Weight381.52 g/mol
Exact Mass381.21
IUPAC Name(1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
SMILESO[C@]1(c2ccccc2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1
InChIInChI=1S/C27H27NO/c29-27(21-9-2-1-3-10-21)15-16-28-18-24-22-11-5-4-7-19(22)13-14-20-8-6-12-23(26(20)24)25(28)17-27/h1-12,24-25,29H,13-18H2/t24-,25-,27-/m1/s1
InChIKeyXGYJKYWVFOUJAD-RGSZASNESA-N
XLogP4.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
The IUPAC name of (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol (CID 90675139) is (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol.
What is the SMILES notation for (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
The canonical SMILES for (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol is O[C@]1(c2ccccc2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1.
What is the InChIKey of (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
The InChIKey is XGYJKYWVFOUJAD-RGSZASNESA-N. The full InChI is InChI=1S/C27H27NO/c29-27(21-9-2-1-3-10-21)15-16-28-18-24-22-11-5-4-7-19(22)13-14-20-8-6-12-23(26(20)24)25(28)17-27/h1-12,24-25,29H,13-18H2/t24-,25-,27-/m1/s1.
What are the key properties of (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol?
(1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol has a molecular weight of 381.52 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R)-6-phenyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol is sourced from PubChem (CID 90675139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).