5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C53H71N3O18S — CID 174030347

IUPAC5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCCCCCCCCCC(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)CCCCCCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)[C@@H](O)C(O)C2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C53H71N3O18S/c54-23-13-9-5-1-3-7-11-15-41(59)69-28-39-44(61)46(63)48(65)51(72-39)74-52-49(66)47(64)45(62)40(73-52)29-70-42(60)16-12-8-4-2-6-10-14-24-55-53(75)56-30-17-20-33(36(25-30)50(67)68)43-34-21-18-31(57)26-37(34)71-38-27-32(58)19-22-35(38)43/h17-22,25-27,39-40,44-49,51-52,57,61-66H,1-16,23-24,28-29,54H2,(H,67,68)(H2,55,56,75)/t39?,40?,44-,45-,46?,47?,48?,49?,51-,52-/m1/s1
InChIKeyLXNHBMLPBXQVNJ-PHTLFWAJSA-N
MW1070.22 g/mol
LogP4.17
Rot. Bonds28

About 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 174030347) has the molecular formula C53H71N3O18S and a molecular weight of 1070.22 g/mol. Its IUPAC name is 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID174030347
Molecular FormulaC53H71N3O18S
Molecular Weight1070.22 g/mol
Exact Mass1069.45
IUPAC Name5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCCCCCCCCCC(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)CCCCCCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)[C@@H](O)C(O)C2O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C53H71N3O18S/c54-23-13-9-5-1-3-7-11-15-41(59)69-28-39-44(61)46(63)48(65)51(72-39)74-52-49(66)47(64)45(62)40(73-52)29-70-42(60)16-12-8-4-2-6-10-14-24-55-53(75)56-30-17-20-33(36(25-30)50(67)68)43-34-21-18-31(57)26-37(34)71-38-27-32(58)19-22-35(38)43/h17-22,25-27,39-40,44-49,51-52,57,61-66H,1-16,23-24,28-29,54H2,(H,67,68)(H2,55,56,75)/t39?,40?,44-,45-,46?,47?,48?,49?,51-,52-/m1/s1
InChIKeyLXNHBMLPBXQVNJ-PHTLFWAJSA-N
XLogP4.17
TPSA339.49 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.22
LogP ≤ 54.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 174030347) is 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NCCCCCCCCCC(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)CCCCCCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)[C@@H](O)C(O)C2O)C(O)C(O)[C@@H]1O.
What is the InChIKey of 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is LXNHBMLPBXQVNJ-PHTLFWAJSA-N. The full InChI is InChI=1S/C53H71N3O18S/c54-23-13-9-5-1-3-7-11-15-41(59)69-28-39-44(61)46(63)48(65)51(72-39)74-52-49(66)47(64)45(62)40(73-52)29-70-42(60)16-12-8-4-2-6-10-14-24-55-53(75)56-30-17-20-33(36(25-30)50(67)68)43-34-21-18-31(57)26-37(34)71-38-27-32(58)19-22-35(38)43/h17-22,25-27,39-40,44-49,51-52,57,61-66H,1-16,23-24,28-29,54H2,(H,67,68)(H2,55,56,75)/t39?,40?,44-,45-,46?,47?,48?,49?,51-,52-/m1/s1.
What are the key properties of 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1070.22 g/mol, XLogP of 4.17, 28 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 174030347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).