[(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

C85H153O20P — CID 87632888

IUPAC[(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
SMILESC=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](O/C=C/C)O[C@H](CO[C@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2OCCCCCCCCCC/C=C\CCCCCC)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C85H153O20P/c1-12-21-25-29-32-35-37-38-39-40-41-42-45-48-52-56-67-92-81-79(93-68-59-72(90-11)57-53-49-28-24-15-4)77(105-106(88,99-64-19-8)100-65-20-9)74(70-89-10)102-83(81)98-71-75-76(104-85(87)97-63-18-7)78(91-66-55-51-47-44-36-33-30-26-22-13-2)80(82(103-75)95-61-16-5)94-69-60-73(101-84(86)96-62-17-6)58-54-50-46-43-34-31-27-23-14-3/h16-20,35,37,61,72-83H,6-9,12-15,21-34,36,38-60,62-71H2,1-5,10-11H3/b37-35-,61-16+/t72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,82+,83+/m1/s1
InChIKeyWABBEUJTPNJHHE-AVXCMIIVSA-N
MW1526.11 g/mol
LogP22.54
Rot. Bonds75

About [(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

[(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 (PubChem CID 87632888) has the molecular formula C85H153O20P and a molecular weight of 1526.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87632888
Molecular FormulaC85H153O20P
Molecular Weight1526.11 g/mol
Exact Mass1525.07
IUPAC Name[(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
SMILESC=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](O/C=C/C)O[C@H](CO[C@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2OCCCCCCCCCC/C=C\CCCCCC)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC
InChIInChI=1S/C85H153O20P/c1-12-21-25-29-32-35-37-38-39-40-41-42-45-48-52-56-67-92-81-79(93-68-59-72(90-11)57-53-49-28-24-15-4)77(105-106(88,99-64-19-8)100-65-20-9)74(70-89-10)102-83(81)98-71-75-76(104-85(87)97-63-18-7)78(91-66-55-51-47-44-36-33-30-26-22-13-2)80(82(103-75)95-61-16-5)94-69-60-73(101-84(86)96-62-17-6)58-54-50-46-43-34-31-27-23-14-3/h16-20,35,37,61,72-83H,6-9,12-15,21-34,36,38-60,62-71H2,1-5,10-11H3/b37-35-,61-16+/t72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,82+,83+/m1/s1
InChIKeyWABBEUJTPNJHHE-AVXCMIIVSA-N
XLogP22.54
TPSA208.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds75
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.11
LogP ≤ 522.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 [(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 with MolForge

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Related Compounds

[(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
[4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(E)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate
CID 10350512
[(2R,3S,4R,5R)-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]-6-[(Z)-prop-1-enoxy]oxan-3-yl] bis(prop-2-enyl) phosphate
CID 58675448
[(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,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
[(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
[(3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[(Z)-octadec-11-enoxy]oxan-2-yl] 2,2,2-trichloroethanimidate
CID 87632726
[(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
[(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
[(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,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
[(1S,2R,3S)-6-[(2S,3R,4R,5S,6R)-5-bis(prop-2-enoxy)phosphoryloxy-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]peroxy-2-decoxy-4-hydroxy-3-(3-oxotetradecanoylamino)cyclohexyl] prop-2-enyl carbonate
CID 59806264

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOC(=O)O[C@H](CCCCCCCCCCC)CCO[C@H]1[C@@H](O/C=C/C)O[C@H](CO[C@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2OCCCCCCCCCC/C=C\CCCCCC)[C@@H](OC(=O)OCC=C)[C@@H]1OCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is WABBEUJTPNJHHE-AVXCMIIVSA-N. The full InChI is InChI=1S/C85H153O20P/c1-12-21-25-29-32-35-37-38-39-40-41-42-45-48-52-56-67-92-81-79(93-68-59-72(90-11)57-53-49-28-24-15-4)77(105-106(88,99-64-19-8)100-65-20-9)74(70-89-10)102-83(81)98-71-75-76(104-85(87)97-63-18-7)78(91-66-55-51-47-44-36-33-30-26-22-13-2)80(82(103-75)95-61-16-5)94-69-60-73(101-84(86)96-62-17-6)58-54-50-46-43-34-31-27-23-14-3/h16-20,35,37,61,72-83H,6-9,12-15,21-34,36,38-60,62-71H2,1-5,10-11H3/b37-35-,61-16+/t72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,82+,83+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1526.11 g/mol, XLogP of 22.54, 75 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87632888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).