(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid

C32H47NO11 — CID 127045751

IUPAC(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid
SMILESC[C@H](/C=C/C=C/C=C/[C@H](O)CC(=O)O)[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+/t18-,19-,20-,23+,24-,26-,28-,29-,30+,31-,32-/m1/s1
InChIKeyFKOZUOZLANCREK-VZHUOFTASA-N
MW621.72 g/mol
LogP1.00
Rot. Bonds17

About (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid

(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid (PubChem CID 127045751) has the molecular formula C32H47NO11 and a molecular weight of 621.72 g/mol. Its IUPAC name is (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid.

Molecular Properties

Compound Name(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid
PubChem CID127045751
Molecular FormulaC32H47NO11
Molecular Weight621.72 g/mol
Exact Mass621.31
IUPAC Name(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid
SMILESC[C@H](/C=C/C=C/C=C/[C@H](O)CC(=O)O)[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+/t18-,19-,20-,23+,24-,26-,28-,29-,30+,31-,32-/m1/s1
InChIKeyFKOZUOZLANCREK-VZHUOFTASA-N
XLogP1.00
TPSA217.24 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 51.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid?
The IUPAC name of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid (CID 127045751) is (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid.
What is the SMILES notation for (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid?
The canonical SMILES for (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid is C[C@H](/C=C/C=C/C=C/[C@H](O)CC(=O)O)[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid?
The InChIKey is FKOZUOZLANCREK-VZHUOFTASA-N. The full InChI is InChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+/t18-,19-,20-,23+,24-,26-,28-,29-,30+,31-,32-/m1/s1.
What are the key properties of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid?
(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid has a molecular weight of 621.72 g/mol, XLogP of 1.00, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]heptadeca-4,6,8-trienoic acid is sourced from PubChem (CID 127045751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).