(2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol

C47H68O8 — CID 162910692

About (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol

(2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol (PubChem CID 162910692) has the molecular formula C47H68O8 and a molecular weight of 761.05 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol
• PubChem CID: 162910692
• Molecular Formula: C47H68O8
• Molecular Weight: 761.05 g/mol
• Exact Mass: 760.49
• IUPAC Name: (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol
• SMILES: CO[C@@H]1[C@H](O[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C47H68O8/c1-32(17-12-13-18-33(2)20-15-23-35(4)25-27-39-37(6)29-38(49)30-46(39,7)8)19-14-21-34(3)22-16-24-36(5)26-28-41(47(9,10)52)55-45-44(53-11)43(51)42(50)40(31-48)54-45/h12-28,38,40-45,48-52H,29-31H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t38-,40-,41+,42-,43+,44+,45+/m1/s1
• InChIKey: OPGAPMWARLQMJO-NVGJCBQPSA-N
• XLogP: 8.16
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.05
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

The IUPAC name of (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol (CID 162910692) is (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol.

What is the SMILES notation for (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

The canonical SMILES for (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol is CO[C@@H]1[C@H](O[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

The InChIKey is OPGAPMWARLQMJO-NVGJCBQPSA-N. The full InChI is InChI=1S/C47H68O8/c1-32(17-12-13-18-33(2)20-15-23-35(4)25-27-39-37(6)29-38(49)30-46(39,7)8)19-14-21-34(3)22-16-24-36(5)26-28-41(47(9,10)52)55-45-44(53-11)43(51)42(50)40(31-48)54-45/h12-28,38,40-45,48-52H,29-31H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t38-,40-,41+,42-,43+,44+,45+/m1/s1.

What are the key properties of (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol?

(2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol has a molecular weight of 761.05 g/mol, XLogP of 8.16, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol is sourced from PubChem (CID 162910692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).