(2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol

C48H70O8 — CID 163057283

About (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol

(2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol (PubChem CID 163057283) has the molecular formula C48H70O8 and a molecular weight of 775.08 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol
• PubChem CID: 163057283
• Molecular Formula: C48H70O8
• Molecular Weight: 775.08 g/mol
• Exact Mass: 774.51
• IUPAC Name: (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol
• 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](OC)[C@@H]1O
• InChI: InChI=1S/C48H70O8/c1-33(18-13-14-19-34(2)21-16-24-36(4)26-28-40-38(6)30-39(50)31-47(40,7)8)20-15-22-35(3)23-17-25-37(5)27-29-42(48(9,10)52)56-46-45(54-12)43(51)44(53-11)41(32-49)55-46/h13-29,39,41-46,49-52H,30-32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,33-18+,34-19+,35-22+,36-24+,37-25+/t39-,41-,42+,43+,44-,45+,46+/m1/s1
• InChIKey: NQTGMGXZDSLKBZ-XDTUAQDLSA-N
• XLogP: 8.82
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.08
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	4
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 (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol?

The IUPAC name of (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol (CID 163057283) is (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol.

What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol?

The canonical SMILES for (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol 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](OC)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol?

The InChIKey is NQTGMGXZDSLKBZ-XDTUAQDLSA-N. The full InChI is InChI=1S/C48H70O8/c1-33(18-13-14-19-34(2)21-16-24-36(4)26-28-40-38(6)30-39(50)31-47(40,7)8)20-15-22-35(3)23-17-25-37(5)27-29-42(48(9,10)52)56-46-45(54-12)43(51)44(53-11)41(32-49)55-46/h13-29,39,41-46,49-52H,30-32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,33-18+,34-19+,35-22+,36-24+,37-25+/t39-,41-,42+,43+,44-,45+,46+/m1/s1.

What are the key properties of (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol?

(2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol has a molecular weight of 775.08 g/mol, XLogP of 8.82, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-2-[(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-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol is sourced from PubChem (CID 163057283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).