[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 6918471

IUPAC[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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
SMILESCCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)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
InChIInChI=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+/m1/s1
InChIKeyNCIXLNTUPVOTSJ-QPECZNAPSA-N
MW819.04 g/mol
LogP1.93
Rot. Bonds24

About [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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

[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 6918471) has the molecular formula C42H74O15 and a molecular weight of 819.04 g/mol. Its IUPAC name is [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 CID6918471
Molecular FormulaC42H74O15
Molecular Weight819.04 g/mol
Exact Mass818.50
IUPAC Name[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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
SMILESCCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)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
InChIInChI=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+/m1/s1
InChIKeyNCIXLNTUPVOTSJ-QPECZNAPSA-N
XLogP1.93
TPSA253.13 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.04
LogP ≤ 51.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 6918471) is [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)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 [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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-QPECZNAPSA-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+/m1/s1.
What are the key properties of [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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?
[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (2E,6E,10E)-13-[(2R,3S,4S,5S,6R)-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 6918471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).