[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate

C41H74O15 — CID 10581222

About [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate

[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate (PubChem CID 10581222) has the molecular formula C41H74O15 and a molecular weight of 807.03 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate
• PubChem CID: 10581222
• Molecular Formula: C41H74O15
• Molecular Weight: 807.03 g/mol
• Exact Mass: 806.50
• IUPAC Name: [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate
• SMILES: CC[C@H](C)C[C@H](C)C[C@H](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)[C@H](O)CO
• InChI: InChI=1S/C41H74O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(18-43)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-19-30(45)35(49)34(48)29(44)17-42/h14-16,20-22,25-27,29-39,41-52H,11-13,17-19H2,1-10H3/b23-14+,24-15+,28-16+/t20-,21-,22-,25-,26-,27-,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39+,41-/m0/s1
• InChIKey: VIWWSCLCWIDLRT-RFEPXNHGSA-N
• XLogP: 0.72
• TPSA: 267.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.03
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate?

The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate (CID 10581222) is [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate?

The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate is CC[C@H](C)C[C@H](C)C[C@H](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)[C@H](O)CO.

What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate?

The InChIKey is VIWWSCLCWIDLRT-RFEPXNHGSA-N. The full InChI is InChI=1S/C41H74O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(18-43)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-19-30(45)35(49)34(48)29(44)17-42/h14-16,20-22,25-27,29-39,41-52H,11-13,17-19H2,1-10H3/b23-14+,24-15+,28-16+/t20-,21-,22-,25-,26-,27-,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39+,41-/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate?

[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate has a molecular weight of 807.03 g/mol, XLogP of 0.72, 24 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13R,14S,16S,18S)-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-trienoate is sourced from PubChem (CID 10581222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).