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

C25H39NO3 — CID 5282085

IUPAC(2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-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(C)C
InChIInChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1
InChIKeyQQZJCNSHAVQKIC-DDKJXSSXSA-N
MW401.59 g/mol
LogP4.64
Rot. Bonds11

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

(2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide (PubChem CID 5282085) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide.

Molecular Properties

Compound Name(2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide
PubChem CID5282085
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-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(C)C
InChIInChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1
InChIKeyQQZJCNSHAVQKIC-DDKJXSSXSA-N
XLogP4.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.64
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)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide?
The IUPAC name of (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide (CID 5282085) is (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide.
What is the SMILES notation for (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide?
The canonical SMILES for (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-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(C)C.
What is the InChIKey of (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide?
The InChIKey is QQZJCNSHAVQKIC-DDKJXSSXSA-N. The full InChI is InChI=1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1.
What are the key properties of (2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide?
(2E,4E,6Z,8E,10E,12R,13R,14E)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide has a molecular weight of 401.59 g/mol, XLogP of 4.64, 11 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)-13-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2,10,12,14,16-pentamethylheptadeca-2,4,6,8,10,14-hexaenamide is sourced from PubChem (CID 5282085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).