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

C32H43NO3 — CID 10648744

IUPAC(2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide
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/C32H43NO3/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/h9-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)/b12-9+,15-11+,24-21+,26-16+,28-22+/t25-,27+,29-,31+/m0/s1
InChIKeyQPEDHRUJCSVRGT-XZTMJTCKSA-N
MW489.70 g/mol
LogP5.70
Rot. Bonds12

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

(2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide (PubChem CID 10648744) has the molecular formula C32H43NO3 and a molecular weight of 489.70 g/mol. Its IUPAC name is (2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide.

Molecular Properties

Compound Name(2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide
PubChem CID10648744
Molecular FormulaC32H43NO3
Molecular Weight489.70 g/mol
Exact Mass489.32
IUPAC Name(2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide
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/C32H43NO3/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/h9-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)/b12-9+,15-11+,24-21+,26-16+,28-22+/t25-,27+,29-,31+/m0/s1
InChIKeyQPEDHRUJCSVRGT-XZTMJTCKSA-N
XLogP5.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.70
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide?
The IUPAC name of (2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide (CID 10648744) is (2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide.
What is the SMILES notation for (2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide?
The canonical SMILES for (2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide 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,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide?
The InChIKey is QPEDHRUJCSVRGT-XZTMJTCKSA-N. The full InChI is InChI=1S/C32H43NO3/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/h9-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)/b12-9+,15-11+,24-21+,26-16+,28-22+/t25-,27+,29-,31+/m0/s1.
What are the key properties of (2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide?
(2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide has a molecular weight of 489.70 g/mol, XLogP of 5.70, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,8E,10E,12R,13R,14E,16S)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,8,10,14-pentaen-6-ynamide is sourced from PubChem (CID 10648744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).