13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

C57H60N4O14S2 — CID 163130835

IUPAC13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
SMILESCC(CC=C1C=CC(CCNCCc2ccc(O)cc2)c2ccccc21)C1CNC(O)C2(O)C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)OC(C(=O)O)C(O)C2(C=O)OCSSCC1c1cc[nH]c1
InChIInChI=1S/C57H60N4O14S2/c1-32(6-9-34-10-11-35(42-5-3-2-4-41(34)42)21-24-59-23-20-33-7-14-38(63)15-8-33)44-28-61-54(70)57(71)55(75-50(53(68)69)51(66)56(57,30-62)72-31-77-76-29-45(44)37-22-25-60-27-37)73-40-18-19-43-46(26-40)74-49(52(58)67)47(48(43)65)36-12-16-39(64)17-13-36/h2-5,7-19,22,25-27,30,32,35,44-45,50-51,54-55,59-61,63-64,66,70-71H,6,20-21,23-24,28-29,31H2,1H3,(H2,58,67)(H,68,69)
InChIKeyGBSJGDUIUDILRV-UHFFFAOYSA-N
MW1089.25 g/mol
LogP6.18
Rot. Bonds16

About 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163130835) has the molecular formula C57H60N4O14S2 and a molecular weight of 1089.25 g/mol. Its IUPAC name is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

Molecular Properties

Compound Name13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
PubChem CID163130835
Molecular FormulaC57H60N4O14S2
Molecular Weight1089.25 g/mol
Exact Mass1088.35
IUPAC Name13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
SMILESCC(CC=C1C=CC(CCNCCc2ccc(O)cc2)c2ccccc21)C1CNC(O)C2(O)C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)OC(C(=O)O)C(O)C2(C=O)OCSSCC1c1cc[nH]c1
InChIInChI=1S/C57H60N4O14S2/c1-32(6-9-34-10-11-35(42-5-3-2-4-41(34)42)21-24-59-23-20-33-7-14-38(63)15-8-33)44-28-61-54(70)57(71)55(75-50(53(68)69)51(66)56(57,30-62)72-31-77-76-29-45(44)37-22-25-60-27-37)73-40-18-19-43-46(26-40)74-49(52(58)67)47(48(43)65)36-12-16-39(64)17-13-36/h2-5,7-19,22,25-27,30,32,35,44-45,50-51,54-55,59-61,63-64,66,70-71H,6,20-21,23-24,28-29,31H2,1H3,(H2,58,67)(H,68,69)
InChIKeyGBSJGDUIUDILRV-UHFFFAOYSA-N
XLogP6.18
TPSA296.36 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001089.25
LogP ≤ 56.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid with MolForge

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Related Compounds

(1S,7R,8S,11R,12S,13S,15S,16R)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[(2R,4E)-4-[(4R)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163121610
(1R,7R,8R,11R,12S,13R,15R,19S)-13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-11,12,19-trihydroxy-8-[(2R,4E)-4-[(4S)-4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-18-oxo-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azatricyclo[13.3.1.01,12]nonadec-16-ene-15-carboxylic acid
CID 163136196
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-(5-phenylpent-4-en-2-yl)-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163177889
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[5-[2-[3-(methylamino)propyl]phenyl]pent-4-en-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163153602
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-8-(5-phenylpent-4-en-2-yl)-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163120174
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163134522
8-[5-(2-ethylphenyl)pent-4-en-2-yl]-1-formyl-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163166995
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163147526
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-12,16-dihydroxy-7-(1H-pyrrol-3-yl)-8-(4-tricyclo[8.6.2.011,16]octadeca-1,11,13,15,17-pentaen-6-ynyl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163154396
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-12,16-dihydroxy-8-[1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163166111
(1S,7R,8S,11R,12S,13S,15S,16S)-11,12,16-trihydroxy-13-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-8-[(E,2R)-5-phenylpent-4-en-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163119894
(1S,7S,8S,12R,13S,15S,16R)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[(2R,4E)-4-[(4S)-4-methyl-4H-naphthalen-1-ylidene]butan-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163125590

Frequently Asked Questions

What is the IUPAC name of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
The IUPAC name of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163130835) is 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.
What is the SMILES notation for 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
The canonical SMILES for 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is CC(CC=C1C=CC(CCNCCc2ccc(O)cc2)c2ccccc21)C1CNC(O)C2(O)C(Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)OC(C(=O)O)C(O)C2(C=O)OCSSCC1c1cc[nH]c1.
What is the InChIKey of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
The InChIKey is GBSJGDUIUDILRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N4O14S2/c1-32(6-9-34-10-11-35(42-5-3-2-4-41(34)42)21-24-59-23-20-33-7-14-38(63)15-8-33)44-28-61-54(70)57(71)55(75-50(53(68)69)51(66)56(57,30-62)72-31-77-76-29-45(44)37-22-25-60-27-37)73-40-18-19-43-46(26-40)74-49(52(58)67)47(48(43)65)36-12-16-39(64)17-13-36/h2-5,7-19,22,25-27,30,32,35,44-45,50-51,54-55,59-61,63-64,66,70-71H,6,20-21,23-24,28-29,31H2,1H3,(H2,58,67)(H,68,69).
What are the key properties of 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid has a molecular weight of 1089.25 g/mol, XLogP of 6.18, 16 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-1-formyl-11,12,16-trihydroxy-8-[4-[4-[2-[2-(4-hydroxyphenyl)ethylamino]ethyl]-4H-naphthalen-1-ylidene]butan-2-yl]-7-(1H-pyrrol-3-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is sourced from PubChem (CID 163130835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).