[(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

C88H158NO25P3 — CID 87633490

IUPAC[(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
SMILESC=CCOP(=O)(OCC=C)OCCO[C@H]1O[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]2OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@@H](OCCOP(=O)(OCC=C)OCC=C)[C@H](OCCCCCCCCCC)[C@@H]1NC(=O)CC(=O)CCCCCCCCCCC
InChIInChI=1S/C88H158NO25P3/c1-13-23-27-31-34-37-38-39-40-41-42-44-46-50-54-58-80(92)113-86-85(99-67-59-76(97-12)57-53-48-30-26-16-4)83(114-117(95,107-64-21-9)108-65-22-10)77(73-96-11)112-88(86)102-74-78-82(100-68-70-109-115(93,103-60-17-5)104-61-18-6)84(98-66-55-51-47-36-33-29-25-15-3)81(87(111-78)101-69-71-110-116(94,105-62-19-7)106-63-20-8)89-79(91)72-75(90)56-52-49-45-43-35-32-28-24-14-2/h17-22,37-38,76-78,81-88H,5-10,13-16,23-36,39-74H2,1-4,11-12H3,(H,89,91)/b38-37-/t76-,77+,78+,81-,82+,83+,84+,85-,86+,87-,88+/m0/s1
InChIKeyPUQOMWYPHCLZBH-GHZRQKCZSA-N
MW1723.14 g/mol
LogP21.45
Rot. Bonds85

About [(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

[(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 (PubChem CID 87633490) has the molecular formula C88H158NO25P3 and a molecular weight of 1723.14 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87633490
Molecular FormulaC88H158NO25P3
Molecular Weight1723.14 g/mol
Exact Mass1722.03
IUPAC Name[(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
SMILESC=CCOP(=O)(OCC=C)OCCO[C@H]1O[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]2OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@@H](OCCOP(=O)(OCC=C)OCC=C)[C@H](OCCCCCCCCCC)[C@@H]1NC(=O)CC(=O)CCCCCCCCCCC
InChIInChI=1S/C88H158NO25P3/c1-13-23-27-31-34-37-38-39-40-41-42-44-46-50-54-58-80(92)113-86-85(99-67-59-76(97-12)57-53-48-30-26-16-4)83(114-117(95,107-64-21-9)108-65-22-10)77(73-96-11)112-88(86)102-74-78-82(100-68-70-109-115(93,103-60-17-5)104-61-18-6)84(98-66-55-51-47-36-33-29-25-15-3)81(87(111-78)101-69-71-110-116(94,105-62-19-7)106-63-20-8)89-79(91)72-75(90)56-52-49-45-43-35-32-28-24-14-2/h17-22,37-38,76-78,81-88H,5-10,13-16,23-36,39-74H2,1-4,11-12H3,(H,89,91)/b38-37-/t76-,77+,78+,81-,82+,83+,84+,85-,86+,87-,88+/m0/s1
InChIKeyPUQOMWYPHCLZBH-GHZRQKCZSA-N
XLogP21.45
TPSA289.82 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds85
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001723.14
LogP ≤ 521.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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,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
[(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
[(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-[[(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,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
[(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
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOP(=O)(OCC=C)OCCO[C@H]1O[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]2OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@@H](OCCOP(=O)(OCC=C)OCC=C)[C@H](OCCCCCCCCCC)[C@@H]1NC(=O)CC(=O)CCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is PUQOMWYPHCLZBH-GHZRQKCZSA-N. The full InChI is InChI=1S/C88H158NO25P3/c1-13-23-27-31-34-37-38-39-40-41-42-44-46-50-54-58-80(92)113-86-85(99-67-59-76(97-12)57-53-48-30-26-16-4)83(114-117(95,107-64-21-9)108-65-22-10)77(73-96-11)112-88(86)102-74-78-82(100-68-70-109-115(93,103-60-17-5)104-61-18-6)84(98-66-55-51-47-36-33-29-25-15-3)81(87(111-78)101-69-71-110-116(94,105-62-19-7)106-63-20-8)89-79(91)72-75(90)56-52-49-45-43-35-32-28-24-14-2/h17-22,37-38,76-78,81-88H,5-10,13-16,23-36,39-74H2,1-4,11-12H3,(H,89,91)/b38-37-/t76-,77+,78+,81-,82+,83+,84+,85-,86+,87-,88+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1723.14 g/mol, XLogP of 21.45, 85 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87633490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).