5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C86H99N15O20S — CID 25028618

IUPAC5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CCCC(=O)NCCCCC1CN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)N1)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CC2)CC(CCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)NC(=O)c2cccc(c2O)C(=O)NCC1
InChIInChI=1S/C86H99N15O20S/c102-54-23-26-57-68(47-54)121-69-48-55(103)24-27-58(69)72(57)56-25-22-51(46-67(56)85(119)120)97-86(122)94-29-4-2-11-53-50-101-41-35-93-80(114)62-15-6-13-60(74(62)108)78(112)89-31-37-99(39-33-91-82(116)64-17-8-19-66(76(64)110)84(118)96-53)43-42-98-36-30-88-77(111)59-12-5-14-61(73(59)107)79(113)92-34-40-100(44-45-101)49-52(10-1-3-28-87-70(104)20-9-21-71(105)106)95-83(117)65-18-7-16-63(75(65)109)81(115)90-32-38-98/h5-8,12-19,22-27,46-48,52-53,102,107-110H,1-4,9-11,20-21,28-45,49-50H2,(H,87,104)(H,88,111)(H,89,112)(H,90,115)(H,91,116)(H,92,113)(H,93,114)(H,95,117)(H,96,118)(H,105,106)(H,119,120)(H2,94,97,122)
InChIKeyWUQQJAXXXBNOQX-UHFFFAOYSA-N
MW1694.89 g/mol
LogP4.41
Rot. Bonds17

About 5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 25028618) has the molecular formula C86H99N15O20S and a molecular weight of 1694.89 g/mol. Its IUPAC name is 5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID25028618
Molecular FormulaC86H99N15O20S
Molecular Weight1694.89 g/mol
Exact Mass1693.69
IUPAC Name5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CCCC(=O)NCCCCC1CN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)N1)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CC2)CC(CCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)NC(=O)c2cccc(c2O)C(=O)NCC1
InChIInChI=1S/C86H99N15O20S/c102-54-23-26-57-68(47-54)121-69-48-55(103)24-27-58(69)72(57)56-25-22-51(46-67(56)85(119)120)97-86(122)94-29-4-2-11-53-50-101-41-35-93-80(114)62-15-6-13-60(74(62)108)78(112)89-31-37-99(39-33-91-82(116)64-17-8-19-66(76(64)110)84(118)96-53)43-42-98-36-30-88-77(111)59-12-5-14-61(73(59)107)79(113)92-34-40-100(44-45-101)49-52(10-1-3-28-87-70(104)20-9-21-71(105)106)95-83(117)65-18-7-16-63(75(65)109)81(115)90-32-38-98/h5-8,12-19,22-27,46-48,52-53,102,107-110H,1-4,9-11,20-21,28-45,49-50H2,(H,87,104)(H,88,111)(H,89,112)(H,90,115)(H,91,116)(H,92,113)(H,93,114)(H,95,117)(H,96,118)(H,105,106)(H,119,120)(H2,94,97,122)
InChIKeyWUQQJAXXXBNOQX-UHFFFAOYSA-N
XLogP4.41
TPSA504.88 Ų
H-Bond Donors18
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.89
LogP ≤ 54.41
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1023

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-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-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-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 25028618) is 5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)CCCC(=O)NCCCCC1CN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)N1)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CC2)CC(CCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)NC(=O)c2cccc(c2O)C(=O)NCC1.
What is the InChIKey of 5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is WUQQJAXXXBNOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H99N15O20S/c102-54-23-26-57-68(47-54)121-69-48-55(103)24-27-58(69)72(57)56-25-22-51(46-67(56)85(119)120)97-86(122)94-29-4-2-11-53-50-101-41-35-93-80(114)62-15-6-13-60(74(62)108)78(112)89-31-37-99(39-33-91-82(116)64-17-8-19-66(76(64)110)84(118)96-53)43-42-98-36-30-88-77(111)59-12-5-14-61(73(59)107)79(113)92-34-40-100(44-45-101)49-52(10-1-3-28-87-70(104)20-9-21-71(105)106)95-83(117)65-18-7-16-63(75(65)109)81(115)90-32-38-98/h5-8,12-19,22-27,46-48,52-53,102,107-110H,1-4,9-11,20-21,28-45,49-50H2,(H,87,104)(H,88,111)(H,89,112)(H,90,115)(H,91,116)(H,92,113)(H,93,114)(H,95,117)(H,96,118)(H,105,106)(H,119,120)(H2,94,97,122).
What are the key properties of 5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1694.89 g/mol, XLogP of 4.41, 17 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[33-[4-(4-carboxybutanoylamino)butyl]-48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl]butylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 25028618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).