7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol

C45H61NO3 — CID 163176261

IUPAC7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol
SMILESCC1(O)C2CCC3C4CC(O)C5CC(O)CCC56CC=CC(C3C2CN2CC(CCC(CCc3ccccc3)c3ccccc3)CCC21)C46
InChIInChI=1S/C45H61NO3/c1-44(49)38-20-19-34-36-26-40(48)39-25-33(47)22-24-45(39)23-8-13-35(43(36)45)42(34)37(38)28-46-27-30(16-21-41(44)46)15-18-32(31-11-6-3-7-12-31)17-14-29-9-4-2-5-10-29/h2-13,30,32-43,47-49H,14-28H2,1H3
InChIKeyXJKBDTGMHAYIKS-UHFFFAOYSA-N
MW663.99 g/mol
LogP8.02
Rot. Bonds7

About 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol

7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol (PubChem CID 163176261) has the molecular formula C45H61NO3 and a molecular weight of 663.99 g/mol. Its IUPAC name is 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol.

Molecular Properties

Compound Name7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol
PubChem CID163176261
Molecular FormulaC45H61NO3
Molecular Weight663.99 g/mol
Exact Mass663.47
IUPAC Name7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol
SMILESCC1(O)C2CCC3C4CC(O)C5CC(O)CCC56CC=CC(C3C2CN2CC(CCC(CCc3ccccc3)c3ccccc3)CCC21)C46
InChIInChI=1S/C45H61NO3/c1-44(49)38-20-19-34-36-26-40(48)39-25-33(47)22-24-45(39)23-8-13-35(43(36)45)42(34)37(38)28-46-27-30(16-21-41(44)46)15-18-32(31-11-6-3-7-12-31)17-14-29-9-4-2-5-10-29/h2-13,30,32-43,47-49H,14-28H2,1H3
InChIKeyXJKBDTGMHAYIKS-UHFFFAOYSA-N
XLogP8.02
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.99
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol?
The IUPAC name of 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol (CID 163176261) is 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol.
What is the SMILES notation for 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol?
The canonical SMILES for 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol is CC1(O)C2CCC3C4CC(O)C5CC(O)CCC56CC=CC(C3C2CN2CC(CCC(CCc3ccccc3)c3ccccc3)CCC21)C46.
What is the InChIKey of 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol?
The InChIKey is XJKBDTGMHAYIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61NO3/c1-44(49)38-20-19-34-36-26-40(48)39-25-33(47)22-24-45(39)23-8-13-35(43(36)45)42(34)37(38)28-46-27-30(16-21-41(44)46)15-18-32(31-11-6-3-7-12-31)17-14-29-9-4-2-5-10-29/h2-13,30,32-43,47-49H,14-28H2,1H3.
What are the key properties of 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol?
7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol has a molecular weight of 663.99 g/mol, XLogP of 8.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-diphenylpentyl)-11-methyl-5-azaheptacyclo[14.11.1.02,15.03,12.05,10.019,24.024,28]octacos-26-ene-11,18,21-triol is sourced from PubChem (CID 163176261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).