[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate

C49H91N3O24P4S — CID 46891753

IUPAC[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C49H91N3O24P4S/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-30-40(54)70-33-36(34-71-80(68,69)76-45-43(56)46(73-77(59,60)61)48(75-79(65,66)67)47(44(45)57)74-78(62,63)64)72-41(55)31-24-21-18-15-13-16-19-22-27-32-50-39(53)29-26-25-28-38-42-37(35-81-38)51-49(58)52-42/h9-10,36-38,42-48,56-57H,2-8,11-35H2,1H3,(H,50,53)(H,68,69)(H2,51,52,58)(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)/b10-9-/t36-,37+,38+,42+,43?,44?,45?,46+,47?,48?/m1/s1
InChIKeyULTXKJTYUPBPRY-MWTBEXFRSA-N
MW1262.23 g/mol
LogP6.89
Rot. Bonds46

About [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate

[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 46891753) has the molecular formula C49H91N3O24P4S and a molecular weight of 1262.23 g/mol. Its IUPAC name is [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID46891753
Molecular FormulaC49H91N3O24P4S
Molecular Weight1262.23 g/mol
Exact Mass1261.47
IUPAC Name[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C49H91N3O24P4S/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-30-40(54)70-33-36(34-71-80(68,69)76-45-43(56)46(73-77(59,60)61)48(75-79(65,66)67)47(44(45)57)74-78(62,63)64)72-41(55)31-24-21-18-15-13-16-19-22-27-32-50-39(53)29-26-25-28-38-42-37(35-81-38)51-49(58)52-42/h9-10,36-38,42-48,56-57H,2-8,11-35H2,1H3,(H,50,53)(H,68,69)(H2,51,52,58)(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)/b10-9-/t36-,37+,38+,42+,43?,44?,45?,46+,47?,48?/m1/s1
InChIKeyULTXKJTYUPBPRY-MWTBEXFRSA-N
XLogP6.89
TPSA419.33 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds46
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.23
LogP ≤ 56.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[3-[[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate;azane
CID 171376292
CID 171371270
CID 171371270
[(2R)-3-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 163297182
[1-[(2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl)oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate
CID 53394315
[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadecanoate
CID 162832455
[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] octadec-9-enoate
CID 162801703
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate
CID 53480142
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] octadec-11-enoate
CID 162805401
[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 131750497
[(2R)-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131750506
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 53480310
[(2R)-1-[hydroxy-[(1S,5S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
CID 53480300

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate (CID 46891753) is [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is ULTXKJTYUPBPRY-MWTBEXFRSA-N. The full InChI is InChI=1S/C49H91N3O24P4S/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-30-40(54)70-33-36(34-71-80(68,69)76-45-43(56)46(73-77(59,60)61)48(75-79(65,66)67)47(44(45)57)74-78(62,63)64)72-41(55)31-24-21-18-15-13-16-19-22-27-32-50-39(53)29-26-25-28-38-42-37(35-81-38)51-49(58)52-42/h9-10,36-38,42-48,56-57H,2-8,11-35H2,1H3,(H,50,53)(H,68,69)(H2,51,52,58)(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)/b10-9-/t36-,37+,38+,42+,43?,44?,45?,46+,47?,48?/m1/s1.
What are the key properties of [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate?
[(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 1262.23 g/mol, XLogP of 6.89, 46 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecanoyloxy]-3-[[(3S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 46891753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).