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

C34H50O7 — CID 11664184

IUPAC(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-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=CC1(C)C
InChIInChI=1S/C34H50O7/c1-9-27(13-14-29-34(7,8)16-15-31(38)41-29)18-22(2)11-10-12-23(3)19-28(21-35)33(40)26(6)32(39)25(5)17-24(4)20-30(36)37/h10,12-16,18-20,22,25-26,28-29,32,35,39H,9,11,17,21H2,1-8H3,(H,36,37)/b12-10+,14-13+,23-19+,24-20+,27-18-/t22-,25+,26+,28+,29+,32-/m1/s1
InChIKeyOJLUVRWQLBCKMI-CRHOLKEQSA-N
MW570.77 g/mol
LogP6.15
Rot. Bonds16

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

(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid (PubChem CID 11664184) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid.

Molecular Properties

Compound Name(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid
PubChem CID11664184
Molecular FormulaC34H50O7
Molecular Weight570.77 g/mol
Exact Mass570.36
IUPAC Name(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-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=CC1(C)C
InChIInChI=1S/C34H50O7/c1-9-27(13-14-29-34(7,8)16-15-31(38)41-29)18-22(2)11-10-12-23(3)19-28(21-35)33(40)26(6)32(39)25(5)17-24(4)20-30(36)37/h10,12-16,18-20,22,25-26,28-29,32,35,39H,9,11,17,21H2,1-8H3,(H,36,37)/b12-10+,14-13+,23-19+,24-20+,27-18-/t22-,25+,26+,28+,29+,32-/m1/s1
InChIKeyOJLUVRWQLBCKMI-CRHOLKEQSA-N
XLogP6.15
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 56.15
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)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-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)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
The IUPAC name of (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid (CID 11664184) is (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid.
What is the SMILES notation for (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
The canonical SMILES for (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-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=CC1(C)C.
What is the InChIKey of (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
The InChIKey is OJLUVRWQLBCKMI-CRHOLKEQSA-N. The full InChI is InChI=1S/C34H50O7/c1-9-27(13-14-29-34(7,8)16-15-31(38)41-29)18-22(2)11-10-12-23(3)19-28(21-35)33(40)26(6)32(39)25(5)17-24(4)20-30(36)37/h10,12-16,18-20,22,25-26,28-29,32,35,39H,9,11,17,21H2,1-8H3,(H,36,37)/b12-10+,14-13+,23-19+,24-20+,27-18-/t22-,25+,26+,28+,29+,32-/m1/s1.
What are the key properties of (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid has a molecular weight of 570.77 g/mol, XLogP of 6.15, 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)-19-[(2S)-3,3-dimethyl-6-oxo-2H-pyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid is sourced from PubChem (CID 11664184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).