5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C42H39N5O16S — CID 102460750

About 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 102460750) has the molecular formula C42H39N5O16S and a molecular weight of 901.86 g/mol. Its IUPAC name is 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 102460750
• Molecular Formula: C42H39N5O16S
• Molecular Weight: 901.86 g/mol
• Exact Mass: 901.21
• IUPAC Name: 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: O=C(CNC(=O)CNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCC(=O)NC[C@H]1O[C@@H](O/C(=C/c2ccc(O)cc2)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C42H39N5O16S/c48-21-4-1-19(2-5-21)11-30(40(59)60)62-41-38(56)37(55)36(54)31(63-41)15-43-32(51)16-44-33(52)17-45-34(53)18-46-42(64)47-20-3-8-24(27(12-20)39(57)58)35-25-9-6-22(49)13-28(25)61-29-14-23(50)7-10-26(29)35/h1-14,31,36-38,41,48-49,54-56H,15-18H2,(H,43,51)(H,44,52)(H,45,53)(H,57,58)(H,59,60)(H2,46,47,64)/b30-11+/t31-,36+,37+,38-,41-/m1/s1
• InChIKey: UFTQXDFRUUDZRC-GAPJQFHCSA-N
• XLogP: 0.26
• TPSA: 335.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.86
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 102460750) is 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(CNC(=O)CNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCC(=O)NC[C@H]1O[C@@H](O/C(=C/c2ccc(O)cc2)C(=O)O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is UFTQXDFRUUDZRC-GAPJQFHCSA-N. The full InChI is InChI=1S/C42H39N5O16S/c48-21-4-1-19(2-5-21)11-30(40(59)60)62-41-38(56)37(55)36(54)31(63-41)15-43-32(51)16-44-33(52)17-45-34(53)18-46-42(64)47-20-3-8-24(27(12-20)39(57)58)35-25-9-6-22(49)13-28(25)61-29-14-23(50)7-10-26(29)35/h1-14,31,36-38,41,48-49,54-56H,15-18H2,(H,43,51)(H,44,52)(H,45,53)(H,57,58)(H,59,60)(H2,46,47,64)/b30-11+/t31-,36+,37+,38-,41-/m1/s1.

What are the key properties of 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 901.86 g/mol, XLogP of 0.26, 15 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[2-[[2-[[(2R,3R,4S,5R,6S)-6-[(E)-1-carboxy-2-(4-hydroxyphenyl)ethenoxy]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 102460750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).