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

C33H47NO3 — CID 15020172

IUPAC(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide
SMILESCC(/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO)=C\C(C)=C\[C@@H](C)[C@@H](O)/C(C)=C/[C@@H](C)CCc1ccccc1
InChIInChI=1S/C33H47NO3/c1-24(14-10-8-11-15-27(4)33(37)34-30(7)23-35)20-26(3)22-29(6)32(36)28(5)21-25(2)18-19-31-16-12-9-13-17-31/h8-17,20-22,25,29-30,32,35-36H,18-19,23H2,1-7H3,(H,34,37)/b11-8+,14-10-,24-20+,26-22+,27-15+,28-21+/t25-,29+,30-,32-/m0/s1
InChIKeyYWBONLGXUIGNRQ-FHBDNTSSSA-N
MW505.74 g/mol
LogP6.65
Rot. Bonds14

About (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,8,10,12,14,16-hexamethyl-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]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide (PubChem CID 15020172) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,8,10,12,14,16-hexamethyl-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]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide
PubChem CID15020172
Molecular FormulaC33H47NO3
Molecular Weight505.74 g/mol
Exact Mass505.36
IUPAC Name(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide
SMILESCC(/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO)=C\C(C)=C\[C@@H](C)[C@@H](O)/C(C)=C/[C@@H](C)CCc1ccccc1
InChIInChI=1S/C33H47NO3/c1-24(14-10-8-11-15-27(4)33(37)34-30(7)23-35)20-26(3)22-29(6)32(36)28(5)21-25(2)18-19-31-16-12-9-13-17-31/h8-17,20-22,25,29-30,32,35-36H,18-19,23H2,1-7H3,(H,34,37)/b11-8+,14-10-,24-20+,26-22+,27-15+,28-21+/t25-,29+,30-,32-/m0/s1
InChIKeyYWBONLGXUIGNRQ-FHBDNTSSSA-N
XLogP6.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 56.65
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'}

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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]-2,8,10,12,14,16-hexamethyl-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]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide (CID 15020172) is (2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,8,10,12,14,16-hexamethyl-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]-2,8,10,12,14,16-hexamethyl-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]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide is CC(/C=C\C=C\C=C(/C)C(=O)N[C@@H](C)CO)=C\C(C)=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]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide?
The InChIKey is YWBONLGXUIGNRQ-FHBDNTSSSA-N. The full InChI is InChI=1S/C33H47NO3/c1-24(14-10-8-11-15-27(4)33(37)34-30(7)23-35)20-26(3)22-29(6)32(36)28(5)21-25(2)18-19-31-16-12-9-13-17-31/h8-17,20-22,25,29-30,32,35-36H,18-19,23H2,1-7H3,(H,34,37)/b11-8+,14-10-,24-20+,26-22+,27-15+,28-21+/t25-,29+,30-,32-/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]-2,8,10,12,14,16-hexamethyl-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]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide has a molecular weight of 505.74 g/mol, XLogP of 6.65, 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]-2,8,10,12,14,16-hexamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide is sourced from PubChem (CID 15020172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).