[(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

C83H148N2O20P2 — CID 89173709

IUPAC[(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
SMILESC=CCCC(=O)O[C@@H]1C(COC2OC(COC)[C@@H](OP(=O)(OCC=C)OCC=C)C(OCCC(CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC/C=C\CCCCCC)OC(OP(=O)(OCC=C)OCC=C)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)C1OCCCCCCCCCC
InChIInChI=1S/C83H148N2O20P2/c1-12-21-26-30-33-36-37-38-39-40-41-43-45-49-53-57-73(87)84-76-81(95-65-59-70(93-11)56-52-47-29-24-15-4)79(104-106(90,97-60-17-6)98-61-18-7)71(67-92-10)101-82(76)96-68-72-78(103-75(89)58-25-16-5)80(94-64-54-50-46-35-32-28-23-14-3)77(83(102-72)105-107(91,99-62-19-8)100-63-20-9)85-74(88)66-69(86)55-51-48-44-42-34-31-27-22-13-2/h16-20,36-37,70-72,76-83H,5-9,12-15,21-35,38-68H2,1-4,10-11H3,(H,84,87)(H,85,88)/b37-36-/t70?,71?,72?,76-,77-,78-,79-,80?,81?,82?,83?/m1/s1
InChIKeyYOWXCAWQVXFUIZ-JBSOMCNFSA-N
MW1556.04 g/mol
LogP19.97
Rot. Bonds75

About [(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

[(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 (PubChem CID 89173709) has the molecular formula C83H148N2O20P2 and a molecular weight of 1556.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89173709
Molecular FormulaC83H148N2O20P2
Molecular Weight1556.04 g/mol
Exact Mass1555.01
IUPAC Name[(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
SMILESC=CCCC(=O)O[C@@H]1C(COC2OC(COC)[C@@H](OP(=O)(OCC=C)OCC=C)C(OCCC(CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC/C=C\CCCCCC)OC(OP(=O)(OCC=C)OCC=C)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)C1OCCCCCCCCCC
InChIInChI=1S/C83H148N2O20P2/c1-12-21-26-30-33-36-37-38-39-40-41-43-45-49-53-57-73(87)84-76-81(95-65-59-70(93-11)56-52-47-29-24-15-4)79(104-106(90,97-60-17-6)98-61-18-7)71(67-92-10)101-82(76)96-68-72-78(103-75(89)58-25-16-5)80(94-64-54-50-46-35-32-28-23-14-3)77(83(102-72)105-107(91,99-62-19-8)100-63-20-9)85-74(88)66-69(86)55-51-48-44-42-34-31-27-22-13-2/h16-20,36-37,70-72,76-83H,5-9,12-15,21-35,38-68H2,1-4,10-11H3,(H,84,87)(H,85,88)/b37-36-/t70?,71?,72?,76-,77-,78-,79-,80?,81?,82?,83?/m1/s1
InChIKeyYOWXCAWQVXFUIZ-JBSOMCNFSA-N
XLogP19.97
TPSA255.70 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds75
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.04
LogP ≤ 519.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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 [(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 with MolForge

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Related Compounds

[(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,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
[(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,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
[(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
[(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,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,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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCCC(=O)O[C@@H]1C(COC2OC(COC)[C@@H](OP(=O)(OCC=C)OCC=C)C(OCCC(CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC/C=C\CCCCCC)OC(OP(=O)(OCC=C)OCC=C)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)C1OCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is YOWXCAWQVXFUIZ-JBSOMCNFSA-N. The full InChI is InChI=1S/C83H148N2O20P2/c1-12-21-26-30-33-36-37-38-39-40-41-43-45-49-53-57-73(87)84-76-81(95-65-59-70(93-11)56-52-47-29-24-15-4)79(104-106(90,97-60-17-6)98-61-18-7)71(67-92-10)101-82(76)96-68-72-78(103-75(89)58-25-16-5)80(94-64-54-50-46-35-32-28-23-14-3)77(83(102-72)105-107(91,99-62-19-8)100-63-20-9)85-74(88)66-69(86)55-51-48-44-42-34-31-27-22-13-2/h16-20,36-37,70-72,76-83H,5-9,12-15,21-35,38-68H2,1-4,10-11H3,(H,84,87)(H,85,88)/b37-36-/t70?,71?,72?,76-,77-,78-,79-,80?,81?,82?,83?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1556.04 g/mol, XLogP of 19.97, 75 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89173709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).