(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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 11671393

IUPAC(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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=C(C)[C@@H]1C
InChIInChI=1S/C34H50O7/c1-9-28(13-14-30-26(7)24(5)19-32(38)41-30)16-21(2)11-10-12-22(3)17-29(20-35)34(40)27(8)33(39)25(6)15-23(4)18-31(36)37/h10,12-14,16-19,21,25-27,29-30,33,35,39H,9,11,15,20H2,1-8H3,(H,36,37)/b12-10+,14-13+,22-17+,23-18+,28-16-/t21-,25+,26+,27+,29+,30+,33-/m1/s1
InChIKeyLPEAYWMJVGLEFZ-LYYLTTAESA-N
MW570.77 g/mol
LogP6.15
Rot. Bonds16

About (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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 11671393) 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,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid
PubChem CID11671393
Molecular FormulaC34H50O7
Molecular Weight570.77 g/mol
Exact Mass570.36
IUPAC Name(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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=C(C)[C@@H]1C
InChIInChI=1S/C34H50O7/c1-9-28(13-14-30-26(7)24(5)19-32(38)41-30)16-21(2)11-10-12-22(3)17-29(20-35)34(40)27(8)33(39)25(6)15-23(4)18-31(36)37/h10,12-14,16-19,21,25-27,29-30,33,35,39H,9,11,15,20H2,1-8H3,(H,36,37)/b12-10+,14-13+,22-17+,23-18+,28-16-/t21-,25+,26+,27+,29+,30+,33-/m1/s1
InChIKeyLPEAYWMJVGLEFZ-LYYLTTAESA-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,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid (CID 11671393) is (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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=C(C)[C@@H]1C.
What is the InChIKey of (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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 LPEAYWMJVGLEFZ-LYYLTTAESA-N. The full InChI is InChI=1S/C34H50O7/c1-9-28(13-14-30-26(7)24(5)19-32(38)41-30)16-21(2)11-10-12-22(3)17-29(20-35)34(40)27(8)33(39)25(6)15-23(4)18-31(36)37/h10,12-14,16-19,21,25-27,29-30,33,35,39H,9,11,15,20H2,1-8H3,(H,36,37)/b12-10+,14-13+,22-17+,23-18+,28-16-/t21-,25+,26+,27+,29+,30+,33-/m1/s1.
What are the key properties of (2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-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 11671393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).