3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol

C38H60N2O2 — CID 24827759

IUPAC3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol
SMILESCC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIInChI=1S/C38H60N2O2/c1-3-37(33-19-17-21-35(41)29-33)23-11-15-27-39(31-37)25-13-9-7-5-6-8-10-14-26-40-28-16-12-24-38(4-2,32-40)34-20-18-22-36(42)30-34/h17-22,29-30,41-42H,3-16,23-28,31-32H2,1-2H3/t37-,38-/m1/s1
InChIKeyPCOSLLZEMYSIRZ-XPSQVAKYSA-N
MW576.91 g/mol
LogP9.19
Rot. Bonds15

About 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol

3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol (PubChem CID 24827759) has the molecular formula C38H60N2O2 and a molecular weight of 576.91 g/mol. Its IUPAC name is 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol.

Molecular Properties

Compound Name3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol
PubChem CID24827759
Molecular FormulaC38H60N2O2
Molecular Weight576.91 g/mol
Exact Mass576.47
IUPAC Name3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol
SMILESCC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIInChI=1S/C38H60N2O2/c1-3-37(33-19-17-21-35(41)29-33)23-11-15-27-39(31-37)25-13-9-7-5-6-8-10-14-26-40-28-16-12-24-38(4-2,32-40)34-20-18-22-36(42)30-34/h17-22,29-30,41-42H,3-16,23-28,31-32H2,1-2H3/t37-,38-/m1/s1
InChIKeyPCOSLLZEMYSIRZ-XPSQVAKYSA-N
XLogP9.19
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol?
The IUPAC name of 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol (CID 24827759) is 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol.
What is the SMILES notation for 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol?
The canonical SMILES for 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol is CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1.
What is the InChIKey of 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol?
The InChIKey is PCOSLLZEMYSIRZ-XPSQVAKYSA-N. The full InChI is InChI=1S/C38H60N2O2/c1-3-37(33-19-17-21-35(41)29-33)23-11-15-27-39(31-37)25-13-9-7-5-6-8-10-14-26-40-28-16-12-24-38(4-2,32-40)34-20-18-22-36(42)30-34/h17-22,29-30,41-42H,3-16,23-28,31-32H2,1-2H3/t37-,38-/m1/s1.
What are the key properties of 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol?
3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol has a molecular weight of 576.91 g/mol, XLogP of 9.19, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol is sourced from PubChem (CID 24827759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).