[(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate — IUPAC name, SMILES, InChIKey & properties

Name: [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 126457678) has the molecular formula C45H79O27P and a molecular weight of 1083.07 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name	[(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID	126457678
Molecular Formula	C45H79O27P
Molecular Weight	1083.07 g/mol
Exact Mass	1082.45
IUPAC Name	[(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1C(O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O
InChI	InChI=1S/C45H79O27P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(49)64-20-23(48)21-66-73(62,63)72-42-40(70-44-38(60)32(54)29(51)25(19-47)68-44)35(57)34(56)36(58)41(42)71-45-39(61)33(55)30(52)26(69-45)22-65-43-37(59)31(53)28(50)24(18-46)67-43/h6-7,9-10,23-26,28-48,50-61H,2-5,8,11-22H2,1H3,(H,62,63)/b7-6-,10-9-/t23-,24?,25?,26?,28+,29-,30+,31?,32?,33?,34+,35?,36?,37+,38-,39+,40-,41?,42+,43-,44-,45+/m1/s1
InChIKey	BKQMXDDCCKOAQJ-WFJVXHIKSA-N
XLogP	-4.50
TPSA	440.89 Å²
H-Bond Donors	16
H-Bond Acceptors	26
Rotatable Bonds	30
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.07
LogP ≤ 5	-4.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Analyze [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 126457678) is [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O[C@@H]1C(O[C@@H]2OC(CO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3O)[C@H](O)C(O)[C@@H]2O)C(O)[C@@H](O)C(O)[C@H]1O[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O.

What is the InChIKey of [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is BKQMXDDCCKOAQJ-WFJVXHIKSA-N. The full InChI is InChI=1S/C45H79O27P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(49)64-20-23(48)21-66-73(62,63)72-42-40(70-44-38(60)32(54)29(51)25(19-47)68-44)35(57)34(56)36(58)41(42)71-45-39(61)33(55)30(52)26(69-45)22-65-43-37(59)31(53)28(50)24(18-46)67-43/h6-7,9-10,23-26,28-48,50-61H,2-5,8,11-22H2,1H3,(H,62,63)/b7-6-,10-9-/t23-,24?,25?,26?,28+,29-,30+,31?,32?,33?,34+,35?,36?,37+,38-,39+,40-,41?,42+,43-,44-,45+/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[hydroxy-[(1S,2R,4S)-3,4,5-trihydroxy-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 126457678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).