[(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate

C84H152O12 — CID 177436195

IUPAC[(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](OCC(CC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C84H152O12/c1-6-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-76(85)91-71-75-82(96-79(88)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-9-4)80(89)81(90)83(95-75)94-74-84(10-5,72-92-77(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-7-2)73-93-78(87)69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-8-3/h35-42,75,80-83,89-90H,6-34,43-74H2,1-5H3/b39-35-,40-36-,41-37-,42-38-/t75-,80-,81-,82-,83+/m1/s1
InChIKeyITBLUCJQXYJTMX-PTWIYSTJSA-N
MW1354.13 g/mol
LogP23.54
Rot. Bonds71

About [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate

[(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate (PubChem CID 177436195) has the molecular formula C84H152O12 and a molecular weight of 1354.13 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
PubChem CID177436195
Molecular FormulaC84H152O12
Molecular Weight1354.13 g/mol
Exact Mass1353.13
IUPAC Name[(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](OCC(CC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C84H152O12/c1-6-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-76(85)91-71-75-82(96-79(88)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-9-4)80(89)81(90)83(95-75)94-74-84(10-5,72-92-77(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-7-2)73-93-78(87)69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-8-3/h35-42,75,80-83,89-90H,6-34,43-74H2,1-5H3/b39-35-,40-36-,41-37-,42-38-/t75-,80-,81-,82-,83+/m1/s1
InChIKeyITBLUCJQXYJTMX-PTWIYSTJSA-N
XLogP23.54
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds71
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.13
LogP ≤ 523.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 73415942
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
[2-[3-(dimethylamino)propanoyloxymethyl]-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 138735828
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
[(2R,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
CID 177385970
[(2R,3S,4S,5R)-5-decanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 18650864
[(2S,3S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 164733217
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 67800551
[3,4-bis(2,3-dihydroxypropoxy)-6-methoxy-5-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
CID 69096659
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate (CID 177436195) is [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](OCC(CC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is ITBLUCJQXYJTMX-PTWIYSTJSA-N. The full InChI is InChI=1S/C84H152O12/c1-6-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-76(85)91-71-75-82(96-79(88)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-9-4)80(89)81(90)83(95-75)94-74-84(10-5,72-92-77(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-7-2)73-93-78(87)69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-8-3/h35-42,75,80-83,89-90H,6-34,43-74H2,1-5H3/b39-35-,40-36-,41-37-,42-38-/t75-,80-,81-,82-,83+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate?
[(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 1354.13 g/mol, XLogP of 23.54, 71 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]butoxy]-4,5-dihydroxy-3-[(Z)-octadec-9-enoyl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 177436195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).