(2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid

C31H44O6 — CID 129452624

IUPAC(2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid
SMILESCC(/C=C/[C@@H]1CC=CC(=O)O1)=C\[C@H](C)C/C=C/C(C)=C/[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)O
InChIInChI=1S/C31H44O6/c1-20(16-22(3)14-15-27-12-9-13-29(34)37-27)10-8-11-21(2)17-24(5)30(35)26(7)31(36)25(6)18-23(4)19-28(32)33/h8-9,11,13-17,19-20,24-27,31,36H,10,12,18H2,1-7H3,(H,32,33)/b11-8+,15-14+,21-17+,22-16+,23-19+/t20-,24+,25-,26+,27+,31-/m1/s1
InChIKeySGYKTDIJCLHSET-QIHAWDIWSA-N
MW512.69 g/mol
LogP6.15
Rot. Bonds14

About (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid

(2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid (PubChem CID 129452624) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid.

Molecular Properties

Compound Name(2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid
PubChem CID129452624
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid
SMILESCC(/C=C/[C@@H]1CC=CC(=O)O1)=C\[C@H](C)C/C=C/C(C)=C/[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)O
InChIInChI=1S/C31H44O6/c1-20(16-22(3)14-15-27-12-9-13-29(34)37-27)10-8-11-21(2)17-24(5)30(35)26(7)31(36)25(6)18-23(4)19-28(32)33/h8-9,11,13-17,19-20,24-27,31,36H,10,12,18H2,1-7H3,(H,32,33)/b11-8+,15-14+,21-17+,22-16+,23-19+/t20-,24+,25-,26+,27+,31-/m1/s1
InChIKeySGYKTDIJCLHSET-QIHAWDIWSA-N
XLogP6.15
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid?
The IUPAC name of (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid (CID 129452624) is (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid.
What is the SMILES notation for (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid?
The canonical SMILES for (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid is CC(/C=C/[C@@H]1CC=CC(=O)O1)=C\[C@H](C)C/C=C/C(C)=C/[C@H](C)C(=O)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid?
The InChIKey is SGYKTDIJCLHSET-QIHAWDIWSA-N. The full InChI is InChI=1S/C31H44O6/c1-20(16-22(3)14-15-27-12-9-13-29(34)37-27)10-8-11-21(2)17-24(5)30(35)26(7)31(36)25(6)18-23(4)19-28(32)33/h8-9,11,13-17,19-20,24-27,31,36H,10,12,18H2,1-7H3,(H,32,33)/b11-8+,15-14+,21-17+,22-16+,23-19+/t20-,24+,25-,26+,27+,31-/m1/s1.
What are the key properties of (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid?
(2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid has a molecular weight of 512.69 g/mol, XLogP of 6.15, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,6R,7R,9S,10E,12E,15R,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxo-19-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid is sourced from PubChem (CID 129452624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).