(6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione

C41H73NO3 — CID 155727045

IUPAC(6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(O)C(CN(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C41H73NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(37-42(3)4)41(45)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,38,41,45H,5-12,17-18,23-37H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyZUPQZYCCJWBXKS-KWXKLSQISA-N
MW628.04 g/mol
LogP11.29
Rot. Bonds33

About (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione

(6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione (PubChem CID 155727045) has the molecular formula C41H73NO3 and a molecular weight of 628.04 g/mol. Its IUPAC name is (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione.

Molecular Properties

Compound Name(6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione
PubChem CID155727045
Molecular FormulaC41H73NO3
Molecular Weight628.04 g/mol
Exact Mass627.56
IUPAC Name(6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(O)C(CN(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C41H73NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(37-42(3)4)41(45)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,38,41,45H,5-12,17-18,23-37H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyZUPQZYCCJWBXKS-KWXKLSQISA-N
XLogP11.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.04
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione?
The IUPAC name of (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione (CID 155727045) is (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione.
What is the SMILES notation for (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione?
The canonical SMILES for (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(O)C(CN(C)C)C(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione?
The InChIKey is ZUPQZYCCJWBXKS-KWXKLSQISA-N. The full InChI is InChI=1S/C41H73NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(37-42(3)4)41(45)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,38,41,45H,5-12,17-18,23-37H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione?
(6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione has a molecular weight of 628.04 g/mol, XLogP of 11.29, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,29Z,32Z)-19-[(dimethylamino)methyl]-20-hydroxyoctatriaconta-6,9,29,32-tetraene-18,21-dione is sourced from PubChem (CID 155727045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).