(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

C49H56N4O11S2 — CID 163122683

IUPAC(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
SMILESCNCC[C@@H]1C=C/C(=C\C[C@H](C)[C@@H]2CNC[C@]3(O)[C@H](Oc4ccc5c(c4)OC(C(N)=O)C(c4ccc(O)cc4)=C5O)O[C@H](C(=O)O)[C@@H](O)[C@@H]3OCSSC[C@@H]2C2=CCN=C2)c2ccccc21
InChIInChI=1S/C49H56N4O11S2/c1-27(7-8-28-9-10-29(17-19-51-2)35-6-4-3-5-34(28)35)37-23-53-25-49(60)45(61-26-66-65-24-38(37)31-18-20-52-22-31)42(56)44(47(58)59)64-48(49)62-33-15-16-36-39(21-33)63-43(46(50)57)40(41(36)55)30-11-13-32(54)14-12-30/h3-6,8-16,18,21-22,27,29,37-38,42-45,48,51,53-56,60H,7,17,19-20,23-26H2,1-2H3,(H2,50,57)(H,58,59)/b28-8+/t27-,29-,37-,38+,42+,43?,44-,45-,48+,49+/m0/s1
InChIKeyXALNETGQEWNKFI-IPCDVLAKSA-N
MW941.14 g/mol
LogP5.29
Rot. Bonds12

About (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

(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 (PubChem CID 163122683) has the molecular formula C49H56N4O11S2 and a molecular weight of 941.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163122683
Molecular FormulaC49H56N4O11S2
Molecular Weight941.14 g/mol
Exact Mass940.34
IUPAC Name(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
SMILESCNCC[C@@H]1C=C/C(=C\C[C@H](C)[C@@H]2CNC[C@]3(O)[C@H](Oc4ccc5c(c4)OC(C(N)=O)C(c4ccc(O)cc4)=C5O)O[C@H](C(=O)O)[C@@H](O)[C@@H]3OCSSC[C@@H]2C2=CCN=C2)c2ccccc21
InChIInChI=1S/C49H56N4O11S2/c1-27(7-8-28-9-10-29(17-19-51-2)35-6-4-3-5-34(28)35)37-23-53-25-49(60)45(61-26-66-65-24-38(37)31-18-20-52-22-31)42(56)44(47(58)59)64-48(49)62-33-15-16-36-39(21-33)63-43(46(50)57)40(41(36)55)30-11-13-32(54)14-12-30/h3-6,8-16,18,21-22,27,29,37-38,42-45,48,51,53-56,60H,7,17,19-20,23-26H2,1-2H3,(H2,50,57)(H,58,59)/b28-8+/t27-,29-,37-,38+,42+,43?,44-,45-,48+,49+/m0/s1
InChIKeyXALNETGQEWNKFI-IPCDVLAKSA-N
XLogP5.29
TPSA234.65 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500941.14
LogP ≤ 55.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(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,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
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
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-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
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
6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163141934
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC[C@@H]1C=C/C(=C\C[C@H](C)[C@@H]2CNC[C@]3(O)[C@H](Oc4ccc5c(c4)OC(C(N)=O)C(c4ccc(O)cc4)=C5O)O[C@H](C(=O)O)[C@@H](O)[C@@H]3OCSSC[C@@H]2C2=CCN=C2)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is XALNETGQEWNKFI-IPCDVLAKSA-N. The full InChI is InChI=1S/C49H56N4O11S2/c1-27(7-8-28-9-10-29(17-19-51-2)35-6-4-3-5-34(28)35)37-23-53-25-49(60)45(61-26-66-65-24-38(37)31-18-20-52-22-31)42(56)44(47(58)59)64-48(49)62-33-15-16-36-39(21-33)63-43(46(50)57)40(41(36)55)30-11-13-32(54)14-12-30/h3-6,8-16,18,21-22,27,29,37-38,42-45,48,51,53-56,60H,7,17,19-20,23-26H2,1-2H3,(H2,50,57)(H,58,59)/b28-8+/t27-,29-,37-,38+,42+,43?,44-,45-,48+,49+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 941.14 g/mol, XLogP of 5.29, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163122683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).