N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium)

C121H230N10O51P4Y2-2 — CID 160997777

IUPACN-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium)
SMILESCO.CO.CO.CO.CO.CO[PH](=O)OC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.[CH2-]P(=O)(OC)OC[C@@H]1CC(O[PH](=O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CN1C(=O)CCCCCNC(C)=O.[CH2-]P(=O)(OC)O[C@@H]1C[C@@H](CO)N(C(=O)CCCCCNC(C)=O)C1.[Y].[Y]
InChIInChI=1S/C57H102N5O23P2.C44H80N3O17P.C15H28N2O6P.5CH4O.2Y/c1-37-52(72)54(74)46(33-63)83-56(37)79-27-17-13-21-48(68)59-26-16-12-19-44(60-49(69)22-14-18-28-80-57-38(2)53(73)55(75)47(34-64)84-57)45(67)20-9-6-7-10-23-50(70)61-31-42(66)29-40(61)35-81-86(76)85-43-30-41(36-82-87(5,77)78-4)62(32-43)51(71)24-11-8-15-25-58-39(3)65;1-28-23-31(27-62-65(58)59-4)47(24-28)38(53)19-8-6-5-7-16-33(50)32(46-37(52)18-11-14-22-61-44-30(3)40(55)42(57)35(26-49)64-44)15-9-12-20-45-36(51)17-10-13-21-60-43-29(2)39(54)41(56)34(25-48)63-43;1-12(19)16-8-6-4-5-7-15(20)17-10-14(9-13(17)11-18)23-24(3,21)22-2;5*1-2;;/h37-38,40-44,46-47,52-57,63-64,66,72-75,86H,5-36H2,1-4H3,(H,58,65)(H,59,68)(H,60,69);28-32,34-35,39-44,48-49,54-57,65H,5-27H2,1-4H3,(H,45,51)(H,46,52);13-14,18H,3-11H2,1-2H3,(H,16,19);5*2H,1H3;;/q-1;;-1;;;;;;;/t37?,38?,40-,41-,42+,43?,44-,46?,47?,52?,53?,54?,55?,56?,57?,87?;28-,29?,30?,31+,32+,34?,35?,39?,40?,41?,42?,43?,44?;13-,14+,24?;;;;;;;/m010......./s1
InChIKeyTVLYGSSDOIXKIA-DHOCPDHYSA-N
MW2942.90 g/mol
LogP2.70
Rot. Bonds85

About N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium)

N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium) (PubChem CID 160997777) has the molecular formula C121H230N10O51P4Y2-2 and a molecular weight of 2942.90 g/mol. Its IUPAC name is N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium).

Molecular Properties

Compound NameN-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium)
PubChem CID160997777
Molecular FormulaC121H230N10O51P4Y2-2
Molecular Weight2942.90 g/mol
Exact Mass2941.28
IUPAC NameN-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium)
SMILESCO.CO.CO.CO.CO.CO[PH](=O)OC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.[CH2-]P(=O)(OC)OC[C@@H]1CC(O[PH](=O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CN1C(=O)CCCCCNC(C)=O.[CH2-]P(=O)(OC)O[C@@H]1C[C@@H](CO)N(C(=O)CCCCCNC(C)=O)C1.[Y].[Y]
InChIInChI=1S/C57H102N5O23P2.C44H80N3O17P.C15H28N2O6P.5CH4O.2Y/c1-37-52(72)54(74)46(33-63)83-56(37)79-27-17-13-21-48(68)59-26-16-12-19-44(60-49(69)22-14-18-28-80-57-38(2)53(73)55(75)47(34-64)84-57)45(67)20-9-6-7-10-23-50(70)61-31-42(66)29-40(61)35-81-86(76)85-43-30-41(36-82-87(5,77)78-4)62(32-43)51(71)24-11-8-15-25-58-39(3)65;1-28-23-31(27-62-65(58)59-4)47(24-28)38(53)19-8-6-5-7-16-33(50)32(46-37(52)18-11-14-22-61-44-30(3)40(55)42(57)35(26-49)64-44)15-9-12-20-45-36(51)17-10-13-21-60-43-29(2)39(54)41(56)34(25-48)63-43;1-12(19)16-8-6-4-5-7-15(20)17-10-14(9-13(17)11-18)23-24(3,21)22-2;5*1-2;;/h37-38,40-44,46-47,52-57,63-64,66,72-75,86H,5-36H2,1-4H3,(H,58,65)(H,59,68)(H,60,69);28-32,34-35,39-44,48-49,54-57,65H,5-27H2,1-4H3,(H,45,51)(H,46,52);13-14,18H,3-11H2,1-2H3,(H,16,19);5*2H,1H3;;/q-1;;-1;;;;;;;/t37?,38?,40-,41-,42+,43?,44-,46?,47?,52?,53?,54?,55?,56?,57?,87?;28-,29?,30?,31+,32+,34?,35?,39?,40?,41?,42?,43?,44?;13-,14+,24?;;;;;;;/m010......./s1
InChIKeyTVLYGSSDOIXKIA-DHOCPDHYSA-N
XLogP2.70
TPSA890.31 Ų
H-Bond Donors25
H-Bond Acceptors51
Rotatable Bonds85
Heavy Atoms188
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002942.90
LogP ≤ 52.70
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium)?
The IUPAC name of N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium) (CID 160997777) is N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium).
What is the SMILES notation for N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium)?
The canonical SMILES for N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium) is CO.CO.CO.CO.CO.CO[PH](=O)OC[C@@H]1C[C@@H](C)CN1C(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.[CH2-]P(=O)(OC)OC[C@@H]1CC(O[PH](=O)OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CN1C(=O)CCCCCNC(C)=O.[CH2-]P(=O)(OC)O[C@@H]1C[C@@H](CO)N(C(=O)CCCCCNC(C)=O)C1.[Y].[Y].
What is the InChIKey of N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium)?
The InChIKey is TVLYGSSDOIXKIA-DHOCPDHYSA-N. The full InChI is InChI=1S/C57H102N5O23P2.C44H80N3O17P.C15H28N2O6P.5CH4O.2Y/c1-37-52(72)54(74)46(33-63)83-56(37)79-27-17-13-21-48(68)59-26-16-12-19-44(60-49(69)22-14-18-28-80-57-38(2)53(73)55(75)47(34-64)84-57)45(67)20-9-6-7-10-23-50(70)61-31-42(66)29-40(61)35-81-86(76)85-43-30-41(36-82-87(5,77)78-4)62(32-43)51(71)24-11-8-15-25-58-39(3)65;1-28-23-31(27-62-65(58)59-4)47(24-28)38(53)19-8-6-5-7-16-33(50)32(46-37(52)18-11-14-22-61-44-30(3)40(55)42(57)35(26-49)64-44)15-9-12-20-45-36(51)17-10-13-21-60-43-29(2)39(54)41(56)34(25-48)63-43;1-12(19)16-8-6-4-5-7-15(20)17-10-14(9-13(17)11-18)23-24(3,21)22-2;5*1-2;;/h37-38,40-44,46-47,52-57,63-64,66,72-75,86H,5-36H2,1-4H3,(H,58,65)(H,59,68)(H,60,69);28-32,34-35,39-44,48-49,54-57,65H,5-27H2,1-4H3,(H,45,51)(H,46,52);13-14,18H,3-11H2,1-2H3,(H,16,19);5*2H,1H3;;/q-1;;-1;;;;;;;/t37?,38?,40-,41-,42+,43?,44-,46?,47?,52?,53?,54?,55?,56?,57?,87?;28-,29?,30?,31+,32+,34?,35?,39?,40?,41?,42?,43?,44?;13-,14+,24?;;;;;;;/m010......./s1.
What are the key properties of N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium)?
N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium) has a molecular weight of 2942.90 g/mol, XLogP of 2.70, 85 rotatable bonds, 25 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-13-[(2S,4R)-2-[[(5S)-1-(6-acetamidohexanoyl)-5-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxyphosphonoyloxymethyl]-4-hydroxypyrrolidin-1-yl]-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(5S)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-13-[(2S,4R)-2-(methoxyphosphonoyloxymethyl)-4-methylpyrrolidin-1-yl]-6,13-dioxotridecyl]pentanamide;N-[6-[(2S,4R)-2-(hydroxymethyl)-4-[methanidyl(methoxy)phosphoryl]oxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanol;bis(yttrium) is sourced from PubChem (CID 160997777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).