[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate

C82H147O21P — CID 87632567

IUPAC[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
SMILESC=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)C(OCC[C@@H](CCCCCCC)OC)[C@H]2OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C82H147O21P/c1-11-19-23-27-30-33-35-36-37-38-39-41-44-48-52-56-72(83)101-78-76(91-64-57-68(89-10)54-50-46-26-22-14-4)74(103-104(87,96-61-17-7)97-62-18-8)70(66-88-9)100-80(78)95-67-71-73(102-82(86)94-60-16-6)75(90-63-53-49-45-42-34-31-28-24-20-12-2)77(79(84)99-71)92-65-58-69(98-81(85)93-59-15-5)55-51-47-43-40-32-29-25-21-13-3/h15-18,33,35,68-71,73-80,84H,5-8,11-14,19-32,34,36-67H2,1-4,9-10H3/b35-33-/t68-,69-,70-,71-,73-,74-,75+,76?,77-,78-,79?,80-/m1/s1
InChIKeyLLSQVEKSGUDHSQ-ROGXCONOSA-N
MW1500.03 g/mol
LogP20.51
Rot. Bonds72

About [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate

[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate (PubChem CID 87632567) has the molecular formula C82H147O21P and a molecular weight of 1500.03 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
PubChem CID87632567
Molecular FormulaC82H147O21P
Molecular Weight1500.03 g/mol
Exact Mass1499.02
IUPAC Name[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
SMILESC=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)C(OCC[C@@H](CCCCCCC)OC)[C@H]2OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C82H147O21P/c1-11-19-23-27-30-33-35-36-37-38-39-41-44-48-52-56-72(83)101-78-76(91-64-57-68(89-10)54-50-46-26-22-14-4)74(103-104(87,96-61-17-7)97-62-18-8)70(66-88-9)100-80(78)95-67-71-73(102-82(86)94-60-16-6)75(90-63-53-49-45-42-34-31-28-24-20-12-2)77(79(84)99-71)92-65-58-69(98-81(85)93-59-15-5)55-51-47-43-40-32-29-25-21-13-3/h15-18,33,35,68-71,73-80,84H,5-8,11-14,19-32,34,36-67H2,1-4,9-10H3/b35-33-/t68-,69-,70-,71-,73-,74-,75+,76?,77-,78-,79?,80-/m1/s1
InChIKeyLLSQVEKSGUDHSQ-ROGXCONOSA-N
XLogP20.51
TPSA236.19 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds72
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.03
LogP ≤ 520.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3S,4R,5R,6S)-4-decoxy-6-hydroxy-5-(3-oxotetradecanoylamino)-3-prop-2-enoxycarbonyloxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] octadec-11-enoate
CID 91551999
[(3R)-1-[(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-2-[(E)-prop-1-enoxy]-5-prop-2-enoxycarbonyloxyoxan-3-yl]oxytetradecan-3-yl] prop-2-enyl carbonate
CID 87632888
[(3S,4R,5R)-2-[[(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl]oxymethyl]-4-decoxy-6-hydroxy-5-(3-oxotetradecanoylamino)oxan-3-yl] prop-2-enyl carbonate
CID 90839670
[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate
CID 91114783
[(2R,3R,4R,5R,6R)-2-[[(2R,3S,4R,5S,6S)-3,6-bis[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4-decoxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3S)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate
CID 87633490
[(1R,2R,3S)-6-[[(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl]oxymethyl]-2-decoxy-4-hydroxy-3-(3-oxotetradecanoylamino)cyclohexyl] prop-2-enyl carbonate
CID 123838420
[(2S,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-[(3R)-3-methoxydecoxy]oxan-3-yl] octadec-11-enoate
CID 91383211
[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5R,6R)-5-bis(prop-2-enyl)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl]oxymethyl]-4-decoxy-6-hydroxy-5-(3-oxotetradecanoylamino)oxan-3-yl] prop-2-enyl carbonate
CID 141225469
[(2R,3S,4R,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-bis(prop-2-enyl)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl]oxymethyl]-4-decoxy-6-hydroxy-5-(3-oxotetradecanoylamino)oxan-3-yl] prop-2-enyl carbonate
CID 141225464
[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] (Z)-octadec-11-enoate
CID 87634316
[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-bis(prop-2-enoxy)phosphoryloxyethoxy]-4,5-didodecoxy-3-hydroxyoxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-octadec-11-enoxyoxan-3-yl] bis(prop-2-enyl) phosphate
CID 91493764
[(2R,3S,4R,5R,6R)-2-[[(2R,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-11-enoylamino)oxan-2-yl]oxymethyl]-6-[but-3-enyl(prop-2-enoxy)phosphoryl]oxy-4-decoxy-5-(3-oxotetradecanoylamino)oxan-3-yl] prop-2-enyl carbonate
CID 91276987

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate?
The IUPAC name of [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate (CID 87632567) is [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate is C=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)C(OCC[C@@H](CCCCCCC)OC)[C@H]2OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate?
The InChIKey is LLSQVEKSGUDHSQ-ROGXCONOSA-N. The full InChI is InChI=1S/C82H147O21P/c1-11-19-23-27-30-33-35-36-37-38-39-41-44-48-52-56-72(83)101-78-76(91-64-57-68(89-10)54-50-46-26-22-14-4)74(103-104(87,96-61-17-7)97-62-18-8)70(66-88-9)100-80(78)95-67-71-73(102-82(86)94-60-16-6)75(90-63-53-49-45-42-34-31-28-24-20-12-2)77(79(84)99-71)92-65-58-69(98-81(85)93-59-15-5)55-51-47-43-40-32-29-25-21-13-3/h15-18,33,35,68-71,73-80,84H,5-8,11-14,19-32,34,36-67H2,1-4,9-10H3/b35-33-/t68-,69-,70-,71-,73-,74-,75+,76?,77-,78-,79?,80-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate?
[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate has a molecular weight of 1500.03 g/mol, XLogP of 20.51, 72 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4S,5R)-4-dodecoxy-6-hydroxy-3-prop-2-enoxycarbonyloxy-5-[(3R)-3-prop-2-enoxycarbonyloxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)oxan-3-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 87632567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).