(2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C36H52O7 — CID 162941558

About (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162941558) has the molecular formula C36H52O7 and a molecular weight of 596.81 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162941558
• Molecular Formula: C36H52O7
• Molecular Weight: 596.81 g/mol
• Exact Mass: 596.37
• IUPAC Name: (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)CO
• InChI: InChI=1S/C36H52O7/c1-26(14-8-9-15-27(2)20-12-21-30(5)24-37)16-10-17-28(3)18-11-19-29(4)22-13-23-36(6,7)43-35-34(41)33(40)32(39)31(25-38)42-35/h8-22,31-35,37-41H,23-25H2,1-7H3/b9-8+,16-10+,18-11+,20-12+,22-13+,26-14+,27-15+,28-17+,29-19+,30-21+/t31-,32-,33+,34+,35+/m1/s1
• InChIKey: YTGUIAOQSPZCKW-QFQZUQSPSA-N
• XLogP: 5.48
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.81
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162941558) is (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)CO.

What is the InChIKey of (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YTGUIAOQSPZCKW-QFQZUQSPSA-N. The full InChI is InChI=1S/C36H52O7/c1-26(14-8-9-15-27(2)20-12-21-30(5)24-37)16-10-17-28(3)18-11-19-29(4)22-13-23-36(6,7)43-35-34(41)33(40)32(39)31(25-38)42-35/h8-22,31-35,37-41H,23-25H2,1-7H3/b9-8+,16-10+,18-11+,20-12+,22-13+,26-14+,27-15+,28-17+,29-19+,30-21+/t31-,32-,33+,34+,35+/m1/s1.

What are the key properties of (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 596.81 g/mol, XLogP of 5.48, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-24-hydroxy-2,6,10,14,19,23-hexamethyltetracosa-4,6,8,10,12,14,16,18,20,22-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162941558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).