[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate

C40H70O14 — CID 102421199

About [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate

[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate (PubChem CID 102421199) has the molecular formula C40H70O14 and a molecular weight of 774.99 g/mol. Its IUPAC name is [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
• PubChem CID: 102421199
• Molecular Formula: C40H70O14
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.48
• IUPAC Name: [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
• SMILES: CCC(C)CC(C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C40H70O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(18-42)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-19-30(44)34(47)29(43)17-41/h13-16,20-22,25,27,29-38,40-50H,11-12,17-19H2,1-10H3/b23-14+,24-15+,26-13+,28-16+/t20?,21?,22-,25-,27-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,40-/m0/s1
• InChIKey: GCBOFAMJKLBCMW-OBSHVXHYSA-N
• XLogP: 1.28
• TPSA: 247.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.99
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?

The IUPAC name of [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate (CID 102421199) is [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate.

What is the SMILES notation for [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?

The canonical SMILES for [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate is CCC(C)CC(C)/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?

The InChIKey is GCBOFAMJKLBCMW-OBSHVXHYSA-N. The full InChI is InChI=1S/C40H70O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(18-42)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-19-30(44)34(47)29(43)17-41/h13-16,20-22,25,27,29-38,40-50H,11-12,17-19H2,1-10H3/b23-14+,24-15+,26-13+,28-16+/t20?,21?,22-,25-,27-,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,40-/m0/s1.

What are the key properties of [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?

[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate has a molecular weight of 774.99 g/mol, XLogP of 1.28, 22 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,4S,5R,6E,8S,9S,10E,12S,13R,14E)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate is sourced from PubChem (CID 102421199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).