(2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid

C30H48O9 — CID 162968521

IUPAC(2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid
SMILESCCC1=C[C@H](/C(C)=C/[C@@](C)(O)CC[C@H](OC)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]2OC(C)=CC2=O)O[C@@H]([C@@H](C)C(=O)O)C1
InChIInChI=1S/C30H48O9/c1-9-21-13-24(39-25(14-21)19(5)29(34)35)16(2)15-30(7,36)11-10-23(37-8)18(4)26(32)20(6)27(33)28-22(31)12-17(3)38-28/h12-13,15,18-20,23-28,32-33,36H,9-11,14H2,1-8H3,(H,34,35)/b16-15+/t18-,19+,20-,23-,24+,25+,26-,27-,28-,30-/m0/s1
InChIKeyIEWRNTONLPUAQI-NOOXOVJVSA-N
MW552.71 g/mol
LogP3.56
Rot. Bonds14

About (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid

(2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid (PubChem CID 162968521) has the molecular formula C30H48O9 and a molecular weight of 552.71 g/mol. Its IUPAC name is (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid
PubChem CID162968521
Molecular FormulaC30H48O9
Molecular Weight552.71 g/mol
Exact Mass552.33
IUPAC Name(2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid
SMILESCCC1=C[C@H](/C(C)=C/[C@@](C)(O)CC[C@H](OC)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]2OC(C)=CC2=O)O[C@@H]([C@@H](C)C(=O)O)C1
InChIInChI=1S/C30H48O9/c1-9-21-13-24(39-25(14-21)19(5)29(34)35)16(2)15-30(7,36)11-10-23(37-8)18(4)26(32)20(6)27(33)28-22(31)12-17(3)38-28/h12-13,15,18-20,23-28,32-33,36H,9-11,14H2,1-8H3,(H,34,35)/b16-15+/t18-,19+,20-,23-,24+,25+,26-,27-,28-,30-/m0/s1
InChIKeyIEWRNTONLPUAQI-NOOXOVJVSA-N
XLogP3.56
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid (CID 162968521) is (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid is CCC1=C[C@H](/C(C)=C/[C@@](C)(O)CC[C@H](OC)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]2OC(C)=CC2=O)O[C@@H]([C@@H](C)C(=O)O)C1.
What is the InChIKey of (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid?
The InChIKey is IEWRNTONLPUAQI-NOOXOVJVSA-N. The full InChI is InChI=1S/C30H48O9/c1-9-21-13-24(39-25(14-21)19(5)29(34)35)16(2)15-30(7,36)11-10-23(37-8)18(4)26(32)20(6)27(33)28-22(31)12-17(3)38-28/h12-13,15,18-20,23-28,32-33,36H,9-11,14H2,1-8H3,(H,34,35)/b16-15+/t18-,19+,20-,23-,24+,25+,26-,27-,28-,30-/m0/s1.
What are the key properties of (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid?
(2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid has a molecular weight of 552.71 g/mol, XLogP of 3.56, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,6R)-4-ethyl-6-[(E,4S,7S,8R,9R,10S,11S)-4,9,11-trihydroxy-7-methoxy-4,8,10-trimethyl-11-[(2R)-5-methyl-3-oxofuran-2-yl]undec-2-en-2-yl]-3,6-dihydro-2H-pyran-2-yl]propanoic acid is sourced from PubChem (CID 162968521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).