ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate

C35H50O9 — CID 11192824

IUPACethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate
SMILESCCOC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C/C/C=C/C(C)=C\[C@H]3O[C@@H](C/C=C/C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C
InChIInChI=1S/C35H50O9/c1-5-41-34(40)28(37)17-12-13-18-31-35(4,23-36)32-22-27(43-31)16-9-6-8-14-24(2)20-30-25(3)29(38)21-26(42-30)15-10-7-11-19-33(39)44-32/h7-14,16,19-20,25-32,36-38H,5-6,15,17-18,21-23H2,1-4H3/b10-7+,13-12-,14-8+,16-9+,19-11+,24-20-/t25-,26+,27-,28-,29+,30-,31+,32-,35+/m1/s1
InChIKeyWCMZFPSVVXXBAU-HZCMXYACSA-N
MW614.78 g/mol
LogP4.43
Rot. Bonds7

About ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate

ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate (PubChem CID 11192824) has the molecular formula C35H50O9 and a molecular weight of 614.78 g/mol. Its IUPAC name is ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate.

Molecular Properties

Compound Nameethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate
PubChem CID11192824
Molecular FormulaC35H50O9
Molecular Weight614.78 g/mol
Exact Mass614.35
IUPAC Nameethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate
SMILESCCOC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C/C/C=C/C(C)=C\[C@H]3O[C@@H](C/C=C/C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C
InChIInChI=1S/C35H50O9/c1-5-41-34(40)28(37)17-12-13-18-31-35(4,23-36)32-22-27(43-31)16-9-6-8-14-24(2)20-30-25(3)29(38)21-26(42-30)15-10-7-11-19-33(39)44-32/h7-14,16,19-20,25-32,36-38H,5-6,15,17-18,21-23H2,1-4H3/b10-7+,13-12-,14-8+,16-9+,19-11+,24-20-/t25-,26+,27-,28-,29+,30-,31+,32-,35+/m1/s1
InChIKeyWCMZFPSVVXXBAU-HZCMXYACSA-N
XLogP4.43
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate 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 ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate?
The IUPAC name of ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate (CID 11192824) is ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate.
What is the SMILES notation for ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate?
The canonical SMILES for ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate is CCOC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C/C/C=C/C(C)=C\[C@H]3O[C@@H](C/C=C/C=C/C(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C.
What is the InChIKey of ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate?
The InChIKey is WCMZFPSVVXXBAU-HZCMXYACSA-N. The full InChI is InChI=1S/C35H50O9/c1-5-41-34(40)28(37)17-12-13-18-31-35(4,23-36)32-22-27(43-31)16-9-6-8-14-24(2)20-30-25(3)29(38)21-26(42-30)15-10-7-11-19-33(39)44-32/h7-14,16,19-20,25-32,36-38H,5-6,15,17-18,21-23H2,1-4H3/b10-7+,13-12-,14-8+,16-9+,19-11+,24-20-/t25-,26+,27-,28-,29+,30-,31+,32-,35+/m1/s1.
What are the key properties of ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate?
ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate has a molecular weight of 614.78 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,2R)-2-hydroxy-6-[(1R,4E,6E,9S,11S,12R,13R,14Z,16E,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate is sourced from PubChem (CID 11192824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).