4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one

C36H48O10 — CID 166635736

IUPAC4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one
SMILESCC(/C=C/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)o1)=C\[C@H](C)C(=O)[C@@H](C)C[C@@H](C)[C@H](C)O
InChIInChI=1S/C36H48O10/c1-22(18-24(3)31(40)25(4)19-23(2)26(5)38)16-14-12-10-8-6-7-9-11-13-15-17-27-20-28(39)30(36(44)45-27)35-34(43)33(42)32(41)29(21-37)46-35/h6-18,20,23-26,29,32-35,37-39,41-43H,19,21H2,1-5H3/b8-6+,9-7+,12-10+,13-11+,16-14+,17-15+,22-18+/t23-,24+,25+,26+,29-,32-,33+,34-,35+/m1/s1
InChIKeyZERSGPGFLRCJCN-LFUIANPFSA-N
MW640.77 g/mol
LogP3.85
Rot. Bonds15

About 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one

4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one (PubChem CID 166635736) has the molecular formula C36H48O10 and a molecular weight of 640.77 g/mol. Its IUPAC name is 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one
PubChem CID166635736
Molecular FormulaC36H48O10
Molecular Weight640.77 g/mol
Exact Mass640.32
IUPAC Name4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one
SMILESCC(/C=C/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)o1)=C\[C@H](C)C(=O)[C@@H](C)C[C@@H](C)[C@H](C)O
InChIInChI=1S/C36H48O10/c1-22(18-24(3)31(40)25(4)19-23(2)26(5)38)16-14-12-10-8-6-7-9-11-13-15-17-27-20-28(39)30(36(44)45-27)35-34(43)33(42)32(41)29(21-37)46-35/h6-18,20,23-26,29,32-35,37-39,41-43H,19,21H2,1-5H3/b8-6+,9-7+,12-10+,13-11+,16-14+,17-15+,22-18+/t23-,24+,25+,26+,29-,32-,33+,34-,35+/m1/s1
InChIKeyZERSGPGFLRCJCN-LFUIANPFSA-N
XLogP3.85
TPSA177.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one (CID 166635736) is 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one is CC(/C=C/C=C/C=C/C=C/C=C/C=C/c1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)o1)=C\[C@H](C)C(=O)[C@@H](C)C[C@@H](C)[C@H](C)O.
What is the InChIKey of 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one?
The InChIKey is ZERSGPGFLRCJCN-LFUIANPFSA-N. The full InChI is InChI=1S/C36H48O10/c1-22(18-24(3)31(40)25(4)19-23(2)26(5)38)16-14-12-10-8-6-7-9-11-13-15-17-27-20-28(39)30(36(44)45-27)35-34(43)33(42)32(41)29(21-37)46-35/h6-18,20,23-26,29,32-35,37-39,41-43H,19,21H2,1-5H3/b8-6+,9-7+,12-10+,13-11+,16-14+,17-15+,22-18+/t23-,24+,25+,26+,29-,32-,33+,34-,35+/m1/s1.
What are the key properties of 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one?
4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one has a molecular weight of 640.77 g/mol, XLogP of 3.85, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(1E,3E,5E,7E,9E,11E,13E,15S,17S,19R,20S)-20-hydroxy-13,15,17,19-tetramethyl-16-oxohenicosa-1,3,5,7,9,11,13-heptaenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-one is sourced from PubChem (CID 166635736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).