[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate

C41H72O15 — CID 162930712

About [(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate

[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate (PubChem CID 162930712) has the molecular formula C41H72O15 and a molecular weight of 805.01 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,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,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
• PubChem CID: 162930712
• Molecular Formula: C41H72O15
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.49
• IUPAC Name: [(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
• SMILES: CC[C@H](C)C[C@H](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)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO
• InChI: InChI=1S/C41H72O15/c1-11-20(2)12-21(3)13-26(8)38(56-41-37(52)36(51)35(50)31(19-44)54-41)27(9)15-24(6)32(47)22(4)14-23(5)33(48)25(7)16-28(10)40(53)55-39(30(46)18-43)34(49)29(45)17-42/h13-16,20-22,25,27,29-39,41-52H,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+,39+,41+/m0/s1
• InChIKey: ZDTPAUDBSLWUGF-HPTICOBUSA-N
• XLogP: 0.64
• TPSA: 267.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	0.64
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)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,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,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate (CID 162930712) is [(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,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,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,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,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate is CC[C@H](C)C[C@H](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)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO.

What is the InChIKey of [(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?

The InChIKey is ZDTPAUDBSLWUGF-HPTICOBUSA-N. The full InChI is InChI=1S/C41H72O15/c1-11-20(2)12-21(3)13-26(8)38(56-41-37(52)36(51)35(50)31(19-44)54-41)27(9)15-24(6)32(47)22(4)14-23(5)33(48)25(7)16-28(10)40(53)55-39(30(46)18-43)34(49)29(45)17-42/h13-16,20-22,25,27,29-39,41-52H,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+,39+,41+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate?

[(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate has a molecular weight of 805.01 g/mol, XLogP of 0.64, 23 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate is sourced from PubChem (CID 162930712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).