(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione

C41H77NO3 — CID 175186248

IUPAC(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(C)C)C(N)(O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H77NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(43)40(37(3)4)41(42,45)39(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,37,40,45H,5-18,23-36,42H2,1-4H3/b21-19-,22-20-
InChIKeyITWOXNYFTYSASA-WRBBJXAJSA-N
MW632.07 g/mol
LogP12.12
Rot. Bonds34

About (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione

(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione (PubChem CID 175186248) has the molecular formula C41H77NO3 and a molecular weight of 632.07 g/mol. Its IUPAC name is (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione.

Molecular Properties

Compound Name(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione
PubChem CID175186248
Molecular FormulaC41H77NO3
Molecular Weight632.07 g/mol
Exact Mass631.59
IUPAC Name(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(C)C)C(N)(O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H77NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(43)40(37(3)4)41(42,45)39(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,37,40,45H,5-18,23-36,42H2,1-4H3/b21-19-,22-20-
InChIKeyITWOXNYFTYSASA-WRBBJXAJSA-N
XLogP12.12
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.07
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione with MolForge

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Related Compounds

(6Z,9Z,29Z,32Z)-19-amino-19-methyl-20-propan-2-yloctatriaconta-6,9,29,32-tetraene-18,21-dione
CID 141369765
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
2-amino-1,1,1-trihydroxyicos-11-en-3-one
CID 173363644
azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione
CID 174641729
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal
CID 173379657
2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
(Z)-19,20-dihydroxy-19-(1-hydroxyhexyl)octatriacont-9-ene-18,21-dione
CID 174655833

Frequently Asked Questions

What is the IUPAC name of (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione?
The IUPAC name of (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione (CID 175186248) is (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione.
What is the SMILES notation for (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione?
The canonical SMILES for (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(C(C)C)C(N)(O)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione?
The InChIKey is ITWOXNYFTYSASA-WRBBJXAJSA-N. The full InChI is InChI=1S/C41H77NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(43)40(37(3)4)41(42,45)39(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,37,40,45H,5-18,23-36,42H2,1-4H3/b21-19-,22-20-.
What are the key properties of (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione?
(9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione has a molecular weight of 632.07 g/mol, XLogP of 12.12, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,29Z)-19-amino-19-hydroxy-20-propan-2-yloctatriaconta-9,29-diene-18,21-dione is sourced from PubChem (CID 175186248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).