[(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

C42H74O15 — CID 139587036

About [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate

[(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate (PubChem CID 139587036) has the molecular formula C42H74O15 and a molecular weight of 819.04 g/mol. Its IUPAC name is [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate.

Molecular Properties

• Compound Name: [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
• PubChem CID: 139587036
• Molecular Formula: C42H74O15
• Molecular Weight: 819.04 g/mol
• Exact Mass: 818.50
• IUPAC Name: [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate
• SMILES: CCC(C)CC(C)CC(C)C(OC1OC(COC(C)=O)C(O)C(O)C1O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(=O)OC[C@H](O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21?,22?,23?,26?,27?,28?,31-,32-,33?,34?,35?,36+,37?,38?,39?,40?,42?/m0/s1
• InChIKey: NCIXLNTUPVOTSJ-MPKQZEDBSA-N
• XLogP: 1.93
• TPSA: 253.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.04
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	9
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 [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate?

The IUPAC name of [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate (CID 139587036) is [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate.

What is the SMILES notation for [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate?

The canonical SMILES for [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate is CCC(C)CC(C)CC(C)C(OC1OC(COC(C)=O)C(O)C(O)C1O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(=O)OC[C@H](O)[C@H](O)[C@@H](O)CO.

What is the InChIKey of [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate?

The InChIKey is NCIXLNTUPVOTSJ-MPKQZEDBSA-N. The full InChI is InChI=1S/C42H74O15/c1-12-21(2)13-22(3)14-27(8)40(57-42-39(52)38(51)37(50)33(56-42)20-54-30(11)44)28(9)16-25(6)34(47)23(4)15-24(5)35(48)26(7)17-29(10)41(53)55-19-32(46)36(49)31(45)18-43/h15-17,21-23,26-28,31-40,42-43,45-52H,12-14,18-20H2,1-11H3/b24-15+,25-16+,29-17+/t21?,22?,23?,26?,27?,28?,31-,32-,33?,34?,35?,36+,37?,38?,39?,40?,42?/m0/s1.

What are the key properties of [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate?

[(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate has a molecular weight of 819.04 g/mol, XLogP of 1.93, 24 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethylicosa-2,6,10-trienoate is sourced from PubChem (CID 139587036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).