(3-hydroxy-5-methyl-2-methylidenehexyl) (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

C41H60O10 — CID 11251102

About (3-hydroxy-5-methyl-2-methylidenehexyl) (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

(3-hydroxy-5-methyl-2-methylidenehexyl) (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 11251102) has the molecular formula C41H60O10 and a molecular weight of 712.92 g/mol. Its IUPAC name is (3-hydroxy-5-methyl-2-methylidenehexyl) (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 Name: (3-hydroxy-5-methyl-2-methylidenehexyl) (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: 11251102
• Molecular Formula: C41H60O10
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.42
• IUPAC Name: (3-hydroxy-5-methyl-2-methylidenehexyl) (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
• SMILES: C=C(COC(=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)C(O)CC(C)C
• InChI: InChI=1S/C41H60O10/c1-27(2)21-34(44)29(4)25-48-40(47)33(43)18-13-14-19-37-41(6,26-42)38-24-32(50-37)17-10-7-9-15-28(3)22-36-30(5)35(45)23-31(49-36)16-11-8-12-20-39(46)51-38/h8-15,17,20,22,27,30-38,42-45H,4,7,16,18-19,21,23-26H2,1-3,5-6H3/b11-8+,14-13-,15-9+,17-10+,20-12+,28-22-/t30-,31+,32-,33-,34?,35+,36-,37+,38-,41+/m1/s1
• InChIKey: LCKSAMKMISEHDA-YUYSQXCNSA-N
• XLogP: 5.38
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-methyl-2-methylidenehexyl) (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 (3-hydroxy-5-methyl-2-methylidenehexyl) (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 11251102) is (3-hydroxy-5-methyl-2-methylidenehexyl) (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 (3-hydroxy-5-methyl-2-methylidenehexyl) (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 (3-hydroxy-5-methyl-2-methylidenehexyl) (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 C=C(COC(=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)C(O)CC(C)C.

What is the InChIKey of (3-hydroxy-5-methyl-2-methylidenehexyl) (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 LCKSAMKMISEHDA-YUYSQXCNSA-N. The full InChI is InChI=1S/C41H60O10/c1-27(2)21-34(44)29(4)25-48-40(47)33(43)18-13-14-19-37-41(6,26-42)38-24-32(50-37)17-10-7-9-15-28(3)22-36-30(5)35(45)23-31(49-36)16-11-8-12-20-39(46)51-38/h8-15,17,20,22,27,30-38,42-45H,4,7,16,18-19,21,23-26H2,1-3,5-6H3/b11-8+,14-13-,15-9+,17-10+,20-12+,28-22-/t30-,31+,32-,33-,34?,35+,36-,37+,38-,41+/m1/s1.

What are the key properties of (3-hydroxy-5-methyl-2-methylidenehexyl) (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?

(3-hydroxy-5-methyl-2-methylidenehexyl) (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 712.92 g/mol, XLogP of 5.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-5-methyl-2-methylidenehexyl) (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 11251102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).