[(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

C76H137N2O18P — CID 90839670

IUPAC[(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
SMILESC=CCOC(=O)O[C@@H]1C(CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCCC=CCCCCCC)OC(O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@H]1OCCCCCCCCCC
InChIInChI=1S/C76H137N2O18P/c1-10-17-21-25-28-31-32-33-34-35-36-38-40-44-48-52-66(80)77-69-73(88-58-53-63(86-9)51-47-42-24-20-13-4)71(96-97(84,91-55-15-6)92-56-16-7)64(60-85-8)94-75(69)90-61-65-70(95-76(83)89-54-14-5)72(87-57-49-45-41-30-27-23-19-12-3)68(74(82)93-65)78-67(81)59-62(79)50-46-43-39-37-29-26-22-18-11-2/h14-16,31-32,63-65,68-75,82H,5-7,10-13,17-30,33-61H2,1-4,8-9H3,(H,77,80)(H,78,81)/t63-,64-,65?,68-,69-,70-,71-,72-,73-,74?,75-/m1/s1
InChIKeyJCRBZGIMEDKSBA-YUOQMSPESA-N
MW1397.90 g/mol
LogP17.26
Rot. Bonds66

About [(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

[(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 (PubChem CID 90839670) has the molecular formula C76H137N2O18P and a molecular weight of 1397.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90839670
Molecular FormulaC76H137N2O18P
Molecular Weight1397.90 g/mol
Exact Mass1396.96
IUPAC Name[(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
SMILESC=CCOC(=O)O[C@@H]1C(CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCCC=CCCCCCC)OC(O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@H]1OCCCCCCCCCC
InChIInChI=1S/C76H137N2O18P/c1-10-17-21-25-28-31-32-33-34-35-36-38-40-44-48-52-66(80)77-69-73(88-58-53-63(86-9)51-47-42-24-20-13-4)71(96-97(84,91-55-15-6)92-56-16-7)64(60-85-8)94-75(69)90-61-65-70(95-76(83)89-54-14-5)72(87-57-49-45-41-30-27-23-19-12-3)68(74(82)93-65)78-67(81)59-62(79)50-46-43-39-37-29-26-22-18-11-2/h14-16,31-32,63-65,68-75,82H,5-7,10-13,17-30,33-61H2,1-4,8-9H3,(H,77,80)(H,78,81)/t63-,64-,65?,68-,69-,70-,71-,72-,73-,74?,75-/m1/s1
InChIKeyJCRBZGIMEDKSBA-YUOQMSPESA-N
XLogP17.26
TPSA240.40 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds66
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.90
LogP ≤ 517.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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,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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCOC(=O)O[C@@H]1C(CO[C@@H]2O[C@H](COC)[C@@H](OP(=O)(OCC=C)OCC=C)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCCC=CCCCCCC)OC(O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@H]1OCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is JCRBZGIMEDKSBA-YUOQMSPESA-N. The full InChI is InChI=1S/C76H137N2O18P/c1-10-17-21-25-28-31-32-33-34-35-36-38-40-44-48-52-66(80)77-69-73(88-58-53-63(86-9)51-47-42-24-20-13-4)71(96-97(84,91-55-15-6)92-56-16-7)64(60-85-8)94-75(69)90-61-65-70(95-76(83)89-54-14-5)72(87-57-49-45-41-30-27-23-19-12-3)68(74(82)93-65)78-67(81)59-62(79)50-46-43-39-37-29-26-22-18-11-2/h14-16,31-32,63-65,68-75,82H,5-7,10-13,17-30,33-61H2,1-4,8-9H3,(H,77,80)(H,78,81)/t63-,64-,65?,68-,69-,70-,71-,72-,73-,74?,75-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1397.90 g/mol, XLogP of 17.26, 66 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90839670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).