[(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate

C39H70N6O16P2S — CID 100947993

IUPAC[(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate
SMILESCC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCC[C@H](C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C39H70N6O16P2S/c1-24(2)12-11-13-25(3)17-21-57-62(53,54)61-63(55,56)60-38-34(43-27(5)47)36(35(50)29(22-46)59-38)58-26(4)37(51)42-20-19-41-32(49)15-7-6-10-18-40-31(48)16-9-8-14-30-33-28(23-64-30)44-39(52)45-33/h12,25-26,28-30,33-36,38,46,50H,6-11,13-23H2,1-5H3,(H,40,48)(H,41,49)(H,42,51)(H,43,47)(H,53,54)(H,55,56)(H2,44,45,52)/t25-,26-,28+,29-,30+,33+,34-,35-,36-,38-/m1/s1
InChIKeyCNRCCLUHGVAGHK-YLXXEUOJSA-N
MW973.03 g/mol
LogP2.00
Rot. Bonds30

About [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate

[(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 100947993) has the molecular formula C39H70N6O16P2S and a molecular weight of 973.03 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate
PubChem CID100947993
Molecular FormulaC39H70N6O16P2S
Molecular Weight973.03 g/mol
Exact Mass972.40
IUPAC Name[(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate
SMILESCC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCC[C@H](C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C39H70N6O16P2S/c1-24(2)12-11-13-25(3)17-21-57-62(53,54)61-63(55,56)60-38-34(43-27(5)47)36(35(50)29(22-46)59-38)58-26(4)37(51)42-20-19-41-32(49)15-7-6-10-18-40-31(48)16-9-8-14-30-33-28(23-64-30)44-39(52)45-33/h12,25-26,28-30,33-36,38,46,50H,6-11,13-23H2,1-5H3,(H,40,48)(H,41,49)(H,42,51)(H,43,47)(H,53,54)(H,55,56)(H2,44,45,52)/t25-,26-,28+,29-,30+,33+,34-,35-,36-,38-/m1/s1
InChIKeyCNRCCLUHGVAGHK-YLXXEUOJSA-N
XLogP2.00
TPSA318.74 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.03
LogP ≤ 52.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

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,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Related Compounds

(2R)-5-[[(2S)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 101147683
[(2R,3S,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 169433976
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[3-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide
CID 86289918
[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11-trimethyldodeca-6,10-dienoxy)phosphoryl] hydrogen phosphate
CID 3375150
[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate
CID 101128848
[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate
CID 10931345
[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate
CID 101128851
[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-pentadecaenoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 53481395
[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy)phosphoryl] hydrogen phosphate
CID 162822114
[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,7,11-trimethyldodeca-6,10-dienyl hydrogen phosphate
CID 3386157
[[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 90664072
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propyl]-4-hydroxy-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 102472687

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate (CID 100947993) is [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate is CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCC[C@H](C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)NCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is CNRCCLUHGVAGHK-YLXXEUOJSA-N. The full InChI is InChI=1S/C39H70N6O16P2S/c1-24(2)12-11-13-25(3)17-21-57-62(53,54)61-63(55,56)60-38-34(43-27(5)47)36(35(50)29(22-46)59-38)58-26(4)37(51)42-20-19-41-32(49)15-7-6-10-18-40-31(48)16-9-8-14-30-33-28(23-64-30)44-39(52)45-33/h12,25-26,28-30,33-36,38,46,50H,6-11,13-23H2,1-5H3,(H,40,48)(H,41,49)(H,42,51)(H,43,47)(H,53,54)(H,55,56)(H2,44,45,52)/t25-,26-,28+,29-,30+,33+,34-,35-,36-,38-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate?
[(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 973.03 g/mol, XLogP of 2.00, 30 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-4-[(2R)-1-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethylamino]-1-oxopropan-2-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(3R)-3,7-dimethyloct-6-enoxy]-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 100947993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).