(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide

C32H45NO3 — CID 6436010

IUPAC(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide
SMILESCC(/C=C/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO)=C\[C@@H](C)[C@@H](O)/C(C)=C/[C@@H](C)CCc1ccccc1
InChIInChI=1S/C32H45NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h7-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)/b8-7-,12-9+,15-11+,24-21+,26-16+,28-22+/t25-,27+,29-,31+/m0/s1
InChIKeyLCADVYTXPLBAGB-MITGVDIXSA-N
MW491.72 g/mol
LogP6.26
Rot. Bonds14

About (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide

(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide (PubChem CID 6436010) has the molecular formula C32H45NO3 and a molecular weight of 491.72 g/mol. Its IUPAC name is (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide.

Molecular Properties

Compound Name(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide
PubChem CID6436010
Molecular FormulaC32H45NO3
Molecular Weight491.72 g/mol
Exact Mass491.34
IUPAC Name(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide
SMILESCC(/C=C/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO)=C\[C@@H](C)[C@@H](O)/C(C)=C/[C@@H](C)CCc1ccccc1
InChIInChI=1S/C32H45NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h7-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)/b8-7-,12-9+,15-11+,24-21+,26-16+,28-22+/t25-,27+,29-,31+/m0/s1
InChIKeyLCADVYTXPLBAGB-MITGVDIXSA-N
XLogP6.26
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide with MolForge

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Related Compounds

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(2E,4E,6Z,8E,10E,14E)-13-hydroxy-N-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide
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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide?
The IUPAC name of (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide (CID 6436010) is (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide.
What is the SMILES notation for (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide?
The canonical SMILES for (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide is CC(/C=C/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO)=C\[C@@H](C)[C@@H](O)/C(C)=C/[C@@H](C)CCc1ccccc1.
What is the InChIKey of (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide?
The InChIKey is LCADVYTXPLBAGB-MITGVDIXSA-N. The full InChI is InChI=1S/C32H45NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h7-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)/b8-7-,12-9+,15-11+,24-21+,26-16+,28-22+/t25-,27+,29-,31+/m0/s1.
What are the key properties of (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide?
(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide has a molecular weight of 491.72 g/mol, XLogP of 6.26, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide is sourced from PubChem (CID 6436010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).