(1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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

C49H50N2O10S2 — CID 163166245

IUPAC(1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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
SMILESO=C(O)[C@H]1O[C@@H](Oc2ccc3c(c2)OCC(c2ccc(O)cc2)=C3O)[C@@]2(O)CNC[C@@H]([C@@H]3CC#CCC[C@@H]4C=C/C(=C\C3)c3ccccc34)[C@H](C3=CCN=C3)CSSCO[C@H]2[C@@H]1O
InChIInChI=1S/C49H50N2O10S2/c52-34-16-14-32(15-17-34)40-25-58-42-22-35(18-19-38(42)43(40)53)60-48-49(57)27-51-24-39(30-7-3-1-2-6-29-10-12-31(13-11-30)37-9-5-4-8-36(29)37)41(33-20-21-50-23-33)26-62-63-28-59-46(49)44(54)45(61-48)47(55)56/h4-5,8-10,12-20,22-23,29-30,39,41,44-46,48,51-54,57H,2,6-7,11,21,24-28H2,(H,55,56)/b31-13+/t29-,30-,39+,41+,44-,45+,46+,48-,49-/m1/s1
InChIKeyNMIDPPLRNGALEU-GIJAPXAQSA-N
MW891.08 g/mol
LogP6.99
Rot. Bonds6

About (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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

(1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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 (PubChem CID 163166245) has the molecular formula C49H50N2O10S2 and a molecular weight of 891.08 g/mol. Its IUPAC name is (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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.

Molecular Properties

Compound Name(1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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
PubChem CID163166245
Molecular FormulaC49H50N2O10S2
Molecular Weight891.08 g/mol
Exact Mass890.29
IUPAC Name(1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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
SMILESO=C(O)[C@H]1O[C@@H](Oc2ccc3c(c2)OCC(c2ccc(O)cc2)=C3O)[C@@]2(O)CNC[C@@H]([C@@H]3CC#CCC[C@@H]4C=C/C(=C\C3)c3ccccc34)[C@H](C3=CCN=C3)CSSCO[C@H]2[C@@H]1O
InChIInChI=1S/C49H50N2O10S2/c52-34-16-14-32(15-17-34)40-25-58-42-22-35(18-19-38(42)43(40)53)60-48-49(57)27-51-24-39(30-7-3-1-2-6-29-10-12-31(13-11-30)37-9-5-4-8-36(29)37)41(33-20-21-50-23-33)26-62-63-28-59-46(49)44(54)45(61-48)47(55)56/h4-5,8-10,12-20,22-23,29-30,39,41,44-46,48,51-54,57H,2,6-7,11,21,24-28H2,(H,55,56)/b31-13+/t29-,30-,39+,41+,44-,45+,46+,48-,49-/m1/s1
InChIKeyNMIDPPLRNGALEU-GIJAPXAQSA-N
XLogP6.99
TPSA179.53 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500891.08
LogP ≤ 56.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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 with MolForge

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Related Compounds

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
(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
(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
(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
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
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,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
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
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
(2S,3R,4S,5R,6S)-4-formyl-3,4,5-trihydroxy-6-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[(2R)-3-methyl-2-(2H-pyrrol-4-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid
CID 163159016
(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
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 (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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?
The IUPAC name of (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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 163166245) is (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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.
What is the SMILES notation for (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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?
The canonical SMILES for (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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 is O=C(O)[C@H]1O[C@@H](Oc2ccc3c(c2)OCC(c2ccc(O)cc2)=C3O)[C@@]2(O)CNC[C@@H]([C@@H]3CC#CCC[C@@H]4C=C/C(=C\C3)c3ccccc34)[C@H](C3=CCN=C3)CSSCO[C@H]2[C@@H]1O.
What is the InChIKey of (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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?
The InChIKey is NMIDPPLRNGALEU-GIJAPXAQSA-N. The full InChI is InChI=1S/C49H50N2O10S2/c52-34-16-14-32(15-17-34)40-25-58-42-22-35(18-19-38(42)43(40)53)60-48-49(57)27-51-24-39(30-7-3-1-2-6-29-10-12-31(13-11-30)37-9-5-4-8-36(29)37)41(33-20-21-50-23-33)26-62-63-28-59-46(49)44(54)45(61-48)47(55)56/h4-5,8-10,12-20,22-23,29-30,39,41,44-46,48,51-54,57H,2,6-7,11,21,24-28H2,(H,55,56)/b31-13+/t29-,30-,39+,41+,44-,45+,46+,48-,49-/m1/s1.
What are the key properties of (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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?
(1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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 has a molecular weight of 891.08 g/mol, XLogP of 6.99, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,12R,13S,15S,16S)-12,16-dihydroxy-13-[[4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-7-(2H-pyrrol-4-yl)-8-[(1E,4S,10R)-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 is sourced from PubChem (CID 163166245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).