prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate

C82H145N2O19P — CID 139990535

IUPACprop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate
SMILESC=CCOC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](C(=O)OCC=C)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)[C@H](NC(C)=O)[C@@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCC/C=C\CCCCCC)[C@@H]1OP(=O)(OCC=C)OCC=C
InChIInChI=1S/C82H145N2O19P/c1-10-18-22-26-30-34-36-37-41-44-48-52-61-92-69(55-51-47-43-39-33-29-25-21-13-4)56-63-94-78-74(83-67(9)85)81(102-71(66-98-82(90)96-58-15-6)76(78)103-104(91,99-59-16-7)100-60-17-8)97-65-70-75(88)77(93-62-53-49-45-40-35-31-27-23-19-11-2)73(79(101-70)80(89)95-57-14-5)84-72(87)64-68(86)54-50-46-42-38-32-28-24-20-12-3/h14-17,34,36,69-71,73-79,81,88H,5-8,10-13,18-33,35,37-66H2,1-4,9H3,(H,83,85)(H,84,87)/b36-34-/t69-,70-,71-,73-,74-,75-,76-,77-,78-,79+,81-/m1/s1
InChIKeyXCSAJCBSKMTQRT-UTCFDZIRSA-N
MW1494.03 g/mol
LogP18.56
Rot. Bonds71

About prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate

prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate (PubChem CID 139990535) has the molecular formula C82H145N2O19P and a molecular weight of 1494.03 g/mol. Its IUPAC name is prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate
PubChem CID139990535
Molecular FormulaC82H145N2O19P
Molecular Weight1494.03 g/mol
Exact Mass1493.02
IUPAC Nameprop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate
SMILESC=CCOC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](C(=O)OCC=C)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)[C@H](NC(C)=O)[C@@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCC/C=C\CCCCCC)[C@@H]1OP(=O)(OCC=C)OCC=C
InChIInChI=1S/C82H145N2O19P/c1-10-18-22-26-30-34-36-37-41-44-48-52-61-92-69(55-51-47-43-39-33-29-25-21-13-4)56-63-94-78-74(83-67(9)85)81(102-71(66-98-82(90)96-58-15-6)76(78)103-104(91,99-59-16-7)100-60-17-8)97-65-70-75(88)77(93-62-53-49-45-40-35-31-27-23-19-11-2)73(79(101-70)80(89)95-57-14-5)84-72(87)64-68(86)54-50-46-42-38-32-28-24-20-12-3/h14-17,34,36,69-71,73-79,81,88H,5-8,10-13,18-33,35,37-66H2,1-4,9H3,(H,83,85)(H,84,87)/b36-34-/t69-,70-,71-,73-,74-,75-,76-,77-,78-,79+,81-/m1/s1
InChIKeyXCSAJCBSKMTQRT-UTCFDZIRSA-N
XLogP18.56
TPSA257.47 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds71
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.03
LogP ≤ 518.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate with MolForge

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Related Compounds

[(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
2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxyacetic acid
CID 10285501
[(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)-6-bis(prop-2-enoxy)phosphoryloxy-2-[[(2R,3R,4R,5R,6R)-5-bis(prop-2-enoxy)phosphoryloxy-6-ethyl-4-[(3R)-3-methyldecoxy]-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-4-decoxy-5-(3-oxotetradecanoylamino)oxan-3-yl] prop-2-enyl carbonate
CID 58320265
[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R)-4-decoxy-6-dimethoxyphosphoryloxy-3-hydroxy-5-(3-oxotetradecanoylamino)oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-(octadec-11-enoylamino)oxan-3-yl] dimethyl phosphate
CID 90846701
[(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,6R)-4-[(3S)-3-[(Z)-dodec-5-enoxy]decoxy]-6-[[(2R,3S,4R,5R,6S)-3-hydroxy-4-[(3S)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-2-(methoxymethyl)-5-(3-oxotetradecanoylamino)oxan-3-yl] dihydrogen phosphate
CID 10464206
[(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
[(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,5R)-6-bis(prop-2-enoxy)phosphoryloxy-2-[[(3R,5S)-5-bis(prop-2-enoxy)phosphoryloxy-4-(3-methoxydecoxy)-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-4-decoxy-5-(3-oxotetradecanoylamino)oxan-3-yl] pent-4-enoate
CID 89173709
[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(3R,4R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
CID 58767051
[(2R,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-3-(3-oxotetradecanoylamino)oxan-2-yl] dihydrogen phosphate
CID 6602298

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate (CID 139990535) is prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate is C=CCOC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](C(=O)OCC=C)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)[C@H](NC(C)=O)[C@@H](OCC[C@@H](CCCCCCCCCCC)OCCCCCC/C=C\CCCCCC)[C@@H]1OP(=O)(OCC=C)OCC=C.
What is the InChIKey of prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate?
The InChIKey is XCSAJCBSKMTQRT-UTCFDZIRSA-N. The full InChI is InChI=1S/C82H145N2O19P/c1-10-18-22-26-30-34-36-37-41-44-48-52-61-92-69(55-51-47-43-39-33-29-25-21-13-4)56-63-94-78-74(83-67(9)85)81(102-71(66-98-82(90)96-58-15-6)76(78)103-104(91,99-59-16-7)100-60-17-8)97-65-70-75(88)77(93-62-53-49-45-40-35-31-27-23-19-11-2)73(79(101-70)80(89)95-57-14-5)84-72(87)64-68(86)54-50-46-42-38-32-28-24-20-12-3/h14-17,34,36,69-71,73-79,81,88H,5-8,10-13,18-33,35,37-66H2,1-4,9H3,(H,83,85)(H,84,87)/b36-34-/t69-,70-,71-,73-,74-,75-,76-,77-,78-,79+,81-/m1/s1.
What are the key properties of prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate?
prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate has a molecular weight of 1494.03 g/mol, XLogP of 18.56, 71 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-bis(prop-2-enoxy)phosphoryloxy-6-(prop-2-enoxycarbonyloxymethyl)-4-[(3R)-3-[(Z)-tetradec-7-enoxy]tetradecoxy]oxan-2-yl]oxymethyl]-4-dodecoxy-5-hydroxy-3-(3-oxotetradecanoylamino)oxane-2-carboxylate is sourced from PubChem (CID 139990535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).