(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid

C35H52O7 — CID 11642758

IUPAC(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](CO)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C(C)C1(C)C
InChIInChI=1S/C35H52O7/c1-10-28(14-15-30-35(8,9)26(6)20-32(39)42-30)17-22(2)12-11-13-23(3)18-29(21-36)34(41)27(7)33(40)25(5)16-24(4)19-31(37)38/h11,13-15,17-20,22,25,27,29-30,33,36,40H,10,12,16,21H2,1-9H3,(H,37,38)/b13-11+,15-14+,23-18+,24-19+,28-17-/t22-,25+,27+,29+,30+,33-/m1/s1
InChIKeyXXPBZIZZROFNAV-FQWKGNFQSA-N
MW584.79 g/mol
LogP6.54
Rot. Bonds16

About (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid

(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid (PubChem CID 11642758) has the molecular formula C35H52O7 and a molecular weight of 584.79 g/mol. Its IUPAC name is (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid.

Molecular Properties

Compound Name(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid
PubChem CID11642758
Molecular FormulaC35H52O7
Molecular Weight584.79 g/mol
Exact Mass584.37
IUPAC Name(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](CO)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C(C)C1(C)C
InChIInChI=1S/C35H52O7/c1-10-28(14-15-30-35(8,9)26(6)20-32(39)42-30)17-22(2)12-11-13-23(3)18-29(21-36)34(41)27(7)33(40)25(5)16-24(4)19-31(37)38/h11,13-15,17-20,22,25,27,29-30,33,36,40H,10,12,16,21H2,1-9H3,(H,37,38)/b13-11+,15-14+,23-18+,24-19+,28-17-/t22-,25+,27+,29+,30+,33-/m1/s1
InChIKeyXXPBZIZZROFNAV-FQWKGNFQSA-N
XLogP6.54
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-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,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid?
The IUPAC name of (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid (CID 11642758) is (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid.
What is the SMILES notation for (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid?
The canonical SMILES for (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](CO)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C(C)C1(C)C.
What is the InChIKey of (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid?
The InChIKey is XXPBZIZZROFNAV-FQWKGNFQSA-N. The full InChI is InChI=1S/C35H52O7/c1-10-28(14-15-30-35(8,9)26(6)20-32(39)42-30)17-22(2)12-11-13-23(3)18-29(21-36)34(41)27(7)33(40)25(5)16-24(4)19-31(37)38/h11,13-15,17-20,22,25,27,29-30,33,36,40H,10,12,16,21H2,1-9H3,(H,37,38)/b13-11+,15-14+,23-18+,24-19+,28-17-/t22-,25+,27+,29+,30+,33-/m1/s1.
What are the key properties of (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid?
(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid has a molecular weight of 584.79 g/mol, XLogP of 6.54, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxo-19-[(2S)-3,3,4-trimethyl-6-oxo-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaenoic acid is sourced from PubChem (CID 11642758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).