3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide

C45H57NO9 — CID 157395341

IUPAC3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
SMILESO=C(CCCc1ccc(O)c(O)c1)CCC12CC3CC(CCC(=O)CCCc4ccc(O)c(O)c4)(C1)CC(CCC(=O)NCCc1ccc(O)c(O)c1)(C3)C2
InChIInChI=1S/C45H57NO9/c47-34(5-1-3-30-7-10-36(49)39(52)21-30)13-17-43-24-33-25-44(27-43,18-14-35(48)6-2-4-31-8-11-37(50)40(53)22-31)29-45(26-33,28-43)19-15-42(55)46-20-16-32-9-12-38(51)41(54)23-32/h7-12,21-23,33,49-54H,1-6,13-20,24-29H2,(H,46,55)
InChIKeyFSDYEBWTKGQYBV-UHFFFAOYSA-N
MW755.95 g/mol
LogP8.06
Rot. Bonds20

About 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide

3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide (PubChem CID 157395341) has the molecular formula C45H57NO9 and a molecular weight of 755.95 g/mol. Its IUPAC name is 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
PubChem CID157395341
Molecular FormulaC45H57NO9
Molecular Weight755.95 g/mol
Exact Mass755.40
IUPAC Name3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
SMILESO=C(CCCc1ccc(O)c(O)c1)CCC12CC3CC(CCC(=O)CCCc4ccc(O)c(O)c4)(C1)CC(CCC(=O)NCCc1ccc(O)c(O)c1)(C3)C2
InChIInChI=1S/C45H57NO9/c47-34(5-1-3-30-7-10-36(49)39(52)21-30)13-17-43-24-33-25-44(27-43,18-14-35(48)6-2-4-31-8-11-37(50)40(53)22-31)29-45(26-33,28-43)19-15-42(55)46-20-16-32-9-12-38(51)41(54)23-32/h7-12,21-23,33,49-54H,1-6,13-20,24-29H2,(H,46,55)
InChIKeyFSDYEBWTKGQYBV-UHFFFAOYSA-N
XLogP8.06
TPSA184.62 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 58.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide (CID 157395341) is 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide is O=C(CCCc1ccc(O)c(O)c1)CCC12CC3CC(CCC(=O)CCCc4ccc(O)c(O)c4)(C1)CC(CCC(=O)NCCc1ccc(O)c(O)c1)(C3)C2.
What is the InChIKey of 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide?
The InChIKey is FSDYEBWTKGQYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57NO9/c47-34(5-1-3-30-7-10-36(49)39(52)21-30)13-17-43-24-33-25-44(27-43,18-14-35(48)6-2-4-31-8-11-37(50)40(53)22-31)29-45(26-33,28-43)19-15-42(55)46-20-16-32-9-12-38(51)41(54)23-32/h7-12,21-23,33,49-54H,1-6,13-20,24-29H2,(H,46,55).
What are the key properties of 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide?
3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide has a molecular weight of 755.95 g/mol, XLogP of 8.06, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide is sourced from PubChem (CID 157395341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).