5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C70H86N4O19S — CID 157446113

IUPAC5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)CCCCCCCCCCC(=O)OCC3O[C@H](O[C@H]4OC(COC(=O)CCCCCCCCCCC(=S)Nc5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)[C@@H](O)[C@H](O)C4O)[C@H](O)C(O)[C@@H]3O)cc2)cc1
InChIInChI=1S/C70H86N4O19S/c1-74(2)46-30-27-44(28-31-46)73-72-43-25-23-42(24-26-43)53(77)19-15-11-7-3-5-9-13-17-21-59(78)88-40-56-62(80)64(82)66(84)69(91-56)93-70-67(85)65(83)63(81)57(92-70)41-89-60(79)22-18-14-10-6-4-8-12-16-20-58(94)71-45-29-34-49(52(37-45)68(86)87)61-50-35-32-47(75)38-54(50)90-55-39-48(76)33-36-51(55)61/h23-39,56-57,62-67,69-70,75,80-85H,3-22,40-41H2,1-2H3,(H,71,94)(H,86,87)/b73-72+/t56?,57?,62-,63-,64?,65+,66-,67?,69-,70-/m1/s1
InChIKeyBSFWGCABYUZADM-UKLLEBPCSA-N
MW1319.53 g/mol
LogP10.59
Rot. Bonds35

About 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 157446113) has the molecular formula C70H86N4O19S and a molecular weight of 1319.53 g/mol. Its IUPAC name is 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID157446113
Molecular FormulaC70H86N4O19S
Molecular Weight1319.53 g/mol
Exact Mass1318.56
IUPAC Name5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(C(=O)CCCCCCCCCCC(=O)OCC3O[C@H](O[C@H]4OC(COC(=O)CCCCCCCCCCC(=S)Nc5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)[C@@H](O)[C@H](O)C4O)[C@H](O)C(O)[C@@H]3O)cc2)cc1
InChIInChI=1S/C70H86N4O19S/c1-74(2)46-30-27-44(28-31-46)73-72-43-25-23-42(24-26-43)53(77)19-15-11-7-3-5-9-13-17-21-59(78)88-40-56-62(80)64(82)66(84)69(91-56)93-70-67(85)65(83)63(81)57(92-70)41-89-60(79)22-18-14-10-6-4-8-12-16-20-58(94)71-45-29-34-49(52(37-45)68(86)87)61-50-35-32-47(75)38-54(50)90-55-39-48(76)33-36-51(55)61/h23-39,56-57,62-67,69-70,75,80-85H,3-22,40-41H2,1-2H3,(H,71,94)(H,86,87)/b73-72+/t56?,57?,62-,63-,64?,65+,66-,67?,69-,70-/m1/s1
InChIKeyBSFWGCABYUZADM-UKLLEBPCSA-N
XLogP10.59
TPSA346.47 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds35
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001319.53
LogP ≤ 510.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-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-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 157446113) is 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CN(C)c1ccc(/N=N/c2ccc(C(=O)CCCCCCCCCCC(=O)OCC3O[C@H](O[C@H]4OC(COC(=O)CCCCCCCCCCC(=S)Nc5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)[C@@H](O)[C@H](O)C4O)[C@H](O)C(O)[C@@H]3O)cc2)cc1.
What is the InChIKey of 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is BSFWGCABYUZADM-UKLLEBPCSA-N. The full InChI is InChI=1S/C70H86N4O19S/c1-74(2)46-30-27-44(28-31-46)73-72-43-25-23-42(24-26-43)53(77)19-15-11-7-3-5-9-13-17-21-59(78)88-40-56-62(80)64(82)66(84)69(91-56)93-70-67(85)65(83)63(81)57(92-70)41-89-60(79)22-18-14-10-6-4-8-12-16-20-58(94)71-45-29-34-49(52(37-45)68(86)87)61-50-35-32-47(75)38-54(50)90-55-39-48(76)33-36-51(55)61/h23-39,56-57,62-67,69-70,75,80-85H,3-22,40-41H2,1-2H3,(H,71,94)(H,86,87)/b73-72+/t56?,57?,62-,63-,64?,65+,66-,67?,69-,70-/m1/s1.
What are the key properties of 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1319.53 g/mol, XLogP of 10.59, 35 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[12-[[(3S,4S,6R)-6-[(2R,3R,5S)-6-[[12-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-12-oxododecanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-12-oxododecanethioyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 157446113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).