13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

C55H62N4O13S2 — CID 163172475

IUPAC13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
SMILESCC(CC=Cc1ccccc1CCCNCCc1ccc(O)cc1)C1CNCC2(O)C(Oc3ccc4c(c3)OC(C(N)=O)C(c3ccc(O)cc3)=C4O)OC(C(=O)O)C(O)C2(C=O)OCSSCC1C1=CCN=C1
InChIInChI=1S/C55H62N4O13S2/c1-33(6-4-9-35-7-2-3-8-36(35)10-5-23-57-24-21-34-11-15-39(61)16-12-34)43-28-59-30-54(68)53(72-49(52(66)67)50(64)55(54,31-60)69-32-74-73-29-44(43)38-22-25-58-27-38)70-41-19-20-42-45(26-41)71-48(51(56)65)46(47(42)63)37-13-17-40(62)18-14-37/h2-4,7-9,11-20,22,26-27,31,33,43-44,48-50,53,57,59,61-64,68H,5-6,10,21,23-25,28-30,32H2,1H3,(H2,56,65)(H,66,67)
InChIKeyZINRQWKLWCPMRO-UHFFFAOYSA-N
MW1051.25 g/mol
LogP5.69
Rot. Bonds18

About 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid

13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (PubChem CID 163172475) has the molecular formula C55H62N4O13S2 and a molecular weight of 1051.25 g/mol. Its IUPAC name is 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid.

Molecular Properties

Compound Name13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
PubChem CID163172475
Molecular FormulaC55H62N4O13S2
Molecular Weight1051.25 g/mol
Exact Mass1050.38
IUPAC Name13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
SMILESCC(CC=Cc1ccccc1CCCNCCc1ccc(O)cc1)C1CNCC2(O)C(Oc3ccc4c(c3)OC(C(N)=O)C(c3ccc(O)cc3)=C4O)OC(C(=O)O)C(O)C2(C=O)OCSSCC1C1=CCN=C1
InChIInChI=1S/C55H62N4O13S2/c1-33(6-4-9-35-7-2-3-8-36(35)10-5-23-57-24-21-34-11-15-39(61)16-12-34)43-28-59-30-54(68)53(72-49(52(66)67)50(64)55(54,31-60)69-32-74-73-29-44(43)38-22-25-58-27-38)70-41-19-20-42-45(26-41)71-48(51(56)65)46(47(42)63)37-13-17-40(62)18-14-37/h2-4,7-9,11-20,22,26-27,31,33,43-44,48-50,53,57,59,61-64,68H,5-6,10,21,23-25,28-30,32H2,1H3,(H2,56,65)(H,66,67)
InChIKeyZINRQWKLWCPMRO-UHFFFAOYSA-N
XLogP5.69
TPSA271.95 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001051.25
LogP ≤ 55.69
H-Bond Donors ≤ 59
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid with MolForge

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Related Compounds

1-formyl-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163162467
(1S,7S,8S,12R,13S,15S,16S)-13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-12,16-dihydroxy-8-[(2S,4E)-4-[(4R)-4-[2-(methylamino)ethyl]-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 163122683
(1S,7S,8S,11R,12S,13S,15S,16S)-8-[(E,2S)-5-(2-ethylphenyl)pent-4-en-2-yl]-11,12,16-trihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163170425
12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-(5-phenylpent-4-en-2-yl)-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163139060
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
(1S,7S,8R,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-8-[(E,3S)-1-(methylamino)-6-phenylhex-5-en-3-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid
CID 163179135
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
(2S,3R,4S,5S,6S)-6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-4-formyl-3,4,5-trihydroxy-5-[(R)-hydroxy-[[(Z,2R,3R)-3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
CID 163142953
6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
CID 163158059
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
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

Frequently Asked Questions

What is the IUPAC name of 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
The IUPAC name of 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid (CID 163172475) is 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-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-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
The canonical SMILES for 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is CC(CC=Cc1ccccc1CCCNCCc1ccc(O)cc1)C1CNCC2(O)C(Oc3ccc4c(c3)OC(C(N)=O)C(c3ccc(O)cc3)=C4O)OC(C(=O)O)C(O)C2(C=O)OCSSCC1C1=CCN=C1.
What is the InChIKey of 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
The InChIKey is ZINRQWKLWCPMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62N4O13S2/c1-33(6-4-9-35-7-2-3-8-36(35)10-5-23-57-24-21-34-11-15-39(61)16-12-34)43-28-59-30-54(68)53(72-49(52(66)67)50(64)55(54,31-60)69-32-74-73-29-44(43)38-22-25-58-27-38)70-41-19-20-42-45(26-41)71-48(51(56)65)46(47(42)63)37-13-17-40(62)18-14-37/h2-4,7-9,11-20,22,26-27,31,33,43-44,48-50,53,57,59,61-64,68H,5-6,10,21,23-25,28-30,32H2,1H3,(H2,56,65)(H,66,67).
What are the key properties of 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid?
13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid has a molecular weight of 1051.25 g/mol, XLogP of 5.69, 18 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-1-formyl-12,16-dihydroxy-8-[5-[2-[3-[2-(4-hydroxyphenyl)ethylamino]propyl]phenyl]pent-4-en-2-yl]-7-(2H-pyrrol-4-yl)-2,14-dioxa-4,5-dithia-10-azabicyclo[10.4.0]hexadecane-15-carboxylic acid is sourced from PubChem (CID 163172475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).