(5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid

C45H76O15 — CID 102102791

IUPAC(5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid
SMILESCCC/C=C\CC(OC(/C=C/C(C/C=C\CCCC(=O)O)OC[C@H]1O[C@@H](OCC(O)CO)[C@H](O)[C@@H](O)[C@H]1O)CC/C=C\CCCCC)C(O)/C=C/C(O)CCCCC(=O)O
InChIInChI=1S/C45H76O15/c1-3-5-7-9-10-11-15-22-36(59-38(23-16-8-6-4-2)37(49)29-26-33(47)20-18-19-25-41(52)53)28-27-35(21-14-12-13-17-24-40(50)51)57-32-39-42(54)43(55)44(56)45(60-39)58-31-34(48)30-46/h8,10-12,14,16,26-29,33-39,42-49,54-56H,3-7,9,13,15,17-25,30-32H2,1-2H3,(H,50,51)(H,52,53)/b11-10-,14-12-,16-8-,28-27+,29-26+/t33?,34?,35?,36?,37?,38?,39-,42+,43+,44-,45-/m1/s1
InChIKeyJVTCDDPWURIBFS-AIBKHICLSA-N
MW857.09 g/mol
LogP4.65
Rot. Bonds36

About (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid

(5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid (PubChem CID 102102791) has the molecular formula C45H76O15 and a molecular weight of 857.09 g/mol. Its IUPAC name is (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid.

Molecular Properties

Compound Name(5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid
PubChem CID102102791
Molecular FormulaC45H76O15
Molecular Weight857.09 g/mol
Exact Mass856.52
IUPAC Name(5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid
SMILESCCC/C=C\CC(OC(/C=C/C(C/C=C\CCCC(=O)O)OC[C@H]1O[C@@H](OCC(O)CO)[C@H](O)[C@@H](O)[C@H]1O)CC/C=C\CCCCC)C(O)/C=C/C(O)CCCCC(=O)O
InChIInChI=1S/C45H76O15/c1-3-5-7-9-10-11-15-22-36(59-38(23-16-8-6-4-2)37(49)29-26-33(47)20-18-19-25-41(52)53)28-27-35(21-14-12-13-17-24-40(50)51)57-32-39-42(54)43(55)44(56)45(60-39)58-31-34(48)30-46/h8,10-12,14,16,26-29,33-39,42-49,54-56H,3-7,9,13,15,17-25,30-32H2,1-2H3,(H,50,51)(H,52,53)/b11-10-,14-12-,16-8-,28-27+,29-26+/t33?,34?,35?,36?,37?,38?,39-,42+,43+,44-,45-/m1/s1
InChIKeyJVTCDDPWURIBFS-AIBKHICLSA-N
XLogP4.65
TPSA253.13 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.09
LogP ≤ 54.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid?
The IUPAC name of (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid (CID 102102791) is (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid.
What is the SMILES notation for (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid?
The canonical SMILES for (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid is CCC/C=C\CC(OC(/C=C/C(C/C=C\CCCC(=O)O)OC[C@H]1O[C@@H](OCC(O)CO)[C@H](O)[C@@H](O)[C@H]1O)CC/C=C\CCCCC)C(O)/C=C/C(O)CCCCC(=O)O.
What is the InChIKey of (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid?
The InChIKey is JVTCDDPWURIBFS-AIBKHICLSA-N. The full InChI is InChI=1S/C45H76O15/c1-3-5-7-9-10-11-15-22-36(59-38(23-16-8-6-4-2)37(49)29-26-33(47)20-18-19-25-41(52)53)28-27-35(21-14-12-13-17-24-40(50)51)57-32-39-42(54)43(55)44(56)45(60-39)58-31-34(48)30-46/h8,10-12,14,16,26-29,33-39,42-49,54-56H,3-7,9,13,15,17-25,30-32H2,1-2H3,(H,50,51)(H,52,53)/b11-10-,14-12-,16-8-,28-27+,29-26+/t33?,34?,35?,36?,37?,38?,39-,42+,43+,44-,45-/m1/s1.
What are the key properties of (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid?
(5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid has a molecular weight of 857.09 g/mol, XLogP of 4.65, 36 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9E,14Z)-11-[(4Z,9E)-15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl]oxy-8-[[(2R,3R,4S,5R,6R)-6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]icosa-5,9,14-trienoic acid is sourced from PubChem (CID 102102791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).