(9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid

C45H74O10 — CID 67398765

IUPAC(9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)O
InChIInChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)54-38(36-53-45-43(50)42(49)41(48)39(35-46)55-45)34-37(44(51)52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37-39,41-43,45-46,48-50H,3-4,9-10,15-16,21-36H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t37?,38?,39-,41-,42+,43-,45-/m1/s1
InChIKeyQRFRPQHGYUUMQK-KOFSAKDCSA-N
MW775.08 g/mol
LogP8.59
Rot. Bonds33

About (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid

(9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid (PubChem CID 67398765) has the molecular formula C45H74O10 and a molecular weight of 775.08 g/mol. Its IUPAC name is (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name(9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid
PubChem CID67398765
Molecular FormulaC45H74O10
Molecular Weight775.08 g/mol
Exact Mass774.53
IUPAC Name(9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)O
InChIInChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)54-38(36-53-45-43(50)42(49)41(48)39(35-46)55-45)34-37(44(51)52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37-39,41-43,45-46,48-50H,3-4,9-10,15-16,21-36H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t37?,38?,39-,41-,42+,43-,45-/m1/s1
InChIKeyQRFRPQHGYUUMQK-KOFSAKDCSA-N
XLogP8.59
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.08
LogP ≤ 58.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid?
The IUPAC name of (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid (CID 67398765) is (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid.
What is the SMILES notation for (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid?
The canonical SMILES for (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)O.
What is the InChIKey of (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid?
The InChIKey is QRFRPQHGYUUMQK-KOFSAKDCSA-N. The full InChI is InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)54-38(36-53-45-43(50)42(49)41(48)39(35-46)55-45)34-37(44(51)52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37-39,41-43,45-46,48-50H,3-4,9-10,15-16,21-36H2,1-2H3,(H,51,52)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t37?,38?,39-,41-,42+,43-,45-/m1/s1.
What are the key properties of (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid?
(9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid has a molecular weight of 775.08 g/mol, XLogP of 8.59, 33 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octadeca-9,12,15-trienoic acid is sourced from PubChem (CID 67398765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).