(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine

C34H58N2O3 — CID 142247878

IUPAC(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine
SMILESC/C=C\C/C(C)=N/C(/C=C\C)=C\C(C)C.CC1CCC/C=C\[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C20H35NO3.C14H23N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-6-8-10-13(5)15-14(9-7-2)11-12(3)4/h8,10,14-17,22H,6-7,9,11-13H2,1-5H3,(H,21,23);6-9,11-12H,10H2,1-5H3/b10-8-;8-6-,9-7-,14-11-,15-13+/t14?,15-,16?,17?;/m0./s1
InChIKeyALORACVQBUZRBT-TVWOLHSFSA-N
MW542.85 g/mol
LogP8.02
Rot. Bonds5

About (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine

(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine (PubChem CID 142247878) has the molecular formula C34H58N2O3 and a molecular weight of 542.85 g/mol. Its IUPAC name is (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine.

Molecular Properties

Compound Name(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine
PubChem CID142247878
Molecular FormulaC34H58N2O3
Molecular Weight542.85 g/mol
Exact Mass542.44
IUPAC Name(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine
SMILESC/C=C\C/C(C)=N/C(/C=C\C)=C\C(C)C.CC1CCC/C=C\[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C20H35NO3.C14H23N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-6-8-10-13(5)15-14(9-7-2)11-12(3)4/h8,10,14-17,22H,6-7,9,11-13H2,1-5H3,(H,21,23);6-9,11-12H,10H2,1-5H3/b10-8-;8-6-,9-7-,14-11-,15-13+/t14?,15-,16?,17?;/m0./s1
InChIKeyALORACVQBUZRBT-TVWOLHSFSA-N
XLogP8.02
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine?
The IUPAC name of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine (CID 142247878) is (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine.
What is the SMILES notation for (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine?
The canonical SMILES for (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine is C/C=C\C/C(C)=N/C(/C=C\C)=C\C(C)C.CC1CCC/C=C\[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.
What is the InChIKey of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine?
The InChIKey is ALORACVQBUZRBT-TVWOLHSFSA-N. The full InChI is InChI=1S/C20H35NO3.C14H23N/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-6-8-10-13(5)15-14(9-7-2)11-12(3)4/h8,10,14-17,22H,6-7,9,11-13H2,1-5H3,(H,21,23);6-9,11-12H,10H2,1-5H3/b10-8-;8-6-,9-7-,14-11-,15-13+/t14?,15-,16?,17?;/m0./s1.
What are the key properties of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine?
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine has a molecular weight of 542.85 g/mol, XLogP of 8.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;(Z)-N-[(2Z,4Z)-6-methylhepta-2,4-dien-4-yl]hex-4-en-2-imine is sourced from PubChem (CID 142247878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).