[(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

C76H138NO16P — CID 141225469

IUPAC[(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
SMILESC=CCOC(=O)O[C@H]1[C@H](OCCCCCCCCCC)[C@@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](O)O[C@@H]1CO[C@@H]1O[C@H](COC)[C@@H](OP(=O)(CC=C)CC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OCCCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C76H138NO16P/c1-10-17-21-25-28-31-32-33-34-35-36-37-39-42-46-50-56-86-73-72(87-57-53-64(84-9)52-48-43-24-20-13-4)70(93-94(82,58-15-6)59-16-7)65(61-83-8)91-75(73)89-62-66-69(92-76(81)88-54-14-5)71(85-55-49-45-41-30-27-23-19-12-3)68(74(80)90-66)77-67(79)60-63(78)51-47-44-40-38-29-26-22-18-11-2/h14-16,31-32,64-66,68-75,80H,5-7,10-13,17-30,33-62H2,1-4,8-9H3,(H,77,79)/b32-31-/t64-,65-,66-,68-,69-,70-,71-,72+,73-,74+,75-/m1/s1
InChIKeyFJQGPIJGYIFGBO-MAUUZOHCSA-N
MW1352.90 g/mol
LogP18.30
Rot. Bonds65

About [(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

[(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 (PubChem CID 141225469) has the molecular formula C76H138NO16P and a molecular weight of 1352.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID141225469
Molecular FormulaC76H138NO16P
Molecular Weight1352.90 g/mol
Exact Mass1351.98
IUPAC Name[(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
SMILESC=CCOC(=O)O[C@H]1[C@H](OCCCCCCCCCC)[C@@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](O)O[C@@H]1CO[C@@H]1O[C@H](COC)[C@@H](OP(=O)(CC=C)CC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OCCCCCCCCCC/C=C\CCCCCC
InChIInChI=1S/C76H138NO16P/c1-10-17-21-25-28-31-32-33-34-35-36-37-39-42-46-50-56-86-73-72(87-57-53-64(84-9)52-48-43-24-20-13-4)70(93-94(82,58-15-6)59-16-7)65(61-83-8)91-75(73)89-62-66-69(92-76(81)88-54-14-5)71(85-55-49-45-41-30-27-23-19-12-3)68(74(80)90-66)77-67(79)60-63(78)51-47-44-40-38-29-26-22-18-11-2/h14-16,31-32,64-66,68-75,80H,5-7,10-13,17-30,33-62H2,1-4,8-9H3,(H,77,79)/b32-31-/t64-,65-,66-,68-,69-,70-,71-,72+,73-,74+,75-/m1/s1
InChIKeyFJQGPIJGYIFGBO-MAUUZOHCSA-N
XLogP18.30
TPSA202.07 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds65
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.90
LogP ≤ 518.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 [(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 with MolForge

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Related Compounds

[(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-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
[(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
[(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)-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
[(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
[(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
[6-hydroxy-4-[(3R)-3-methoxydecoxy]-2-(methoxymethyl)-5-[[(Z)-octadec-11-enoyl]amino]oxan-3-yl] bis(prop-2-enyl) phosphate
CID 10101803
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOC(=O)O[C@H]1[C@H](OCCCCCCCCCC)[C@@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](O)O[C@@H]1CO[C@@H]1O[C@H](COC)[C@@H](OP(=O)(CC=C)CC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]1OCCCCCCCCCC/C=C\CCCCCC.
What is the InChIKey of [(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?
The InChIKey is FJQGPIJGYIFGBO-MAUUZOHCSA-N. The full InChI is InChI=1S/C76H138NO16P/c1-10-17-21-25-28-31-32-33-34-35-36-37-39-42-46-50-56-86-73-72(87-57-53-64(84-9)52-48-43-24-20-13-4)70(93-94(82,58-15-6)59-16-7)65(61-83-8)91-75(73)89-62-66-69(92-76(81)88-54-14-5)71(85-55-49-45-41-30-27-23-19-12-3)68(74(80)90-66)77-67(79)60-63(78)51-47-44-40-38-29-26-22-18-11-2/h14-16,31-32,64-66,68-75,80H,5-7,10-13,17-30,33-62H2,1-4,8-9H3,(H,77,79)/b32-31-/t64-,65-,66-,68-,69-,70-,71-,72+,73-,74+,75-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1352.90 g/mol, XLogP of 18.30, 65 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 141225469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).