(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

C59H60N4O14S2 — CID 163136196

About (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

(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 (PubChem CID 163136196) has the molecular formula C59H60N4O14S2 and a molecular weight of 1113.28 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 163136196
• Molecular Formula: C59H60N4O14S2
• Molecular Weight: 1113.28 g/mol
• Exact Mass: 1112.35
• IUPAC Name: (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
• SMILES: C[C@H](C/C=C1\C=C[C@H](CCNCCc2ccc(O)cc2)c2ccccc21)[C@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@]3(C(=O)O)C=CC(=O)[C@@]2(OCSSC[C@H]1c1cc[nH]c1)[C@@H]3O
• InChI: InChI=1S/C59H60N4O14S2/c1-33(6-9-35-10-11-36(43-5-3-2-4-42(35)43)22-26-61-25-21-34-7-14-39(64)15-8-34)45-30-63-54(70)58(73)56(75-41-18-19-44-47(28-41)76-51(52(60)68)49(50(44)67)37-12-16-40(65)17-13-37)77-57(55(71)72)24-20-48(66)59(58,53(57)69)74-32-79-78-31-46(45)38-23-27-62-29-38/h2-5,7-20,23-24,27-29,33,36,45-46,53-54,56,61-65,69-70,73H,6,21-22,25-26,30-32H2,1H3,(H2,60,68)(H,71,72)/b35-9+/t33-,36-,45-,46+,53-,54-,56-,57-,58+,59-/m1/s1
• InChIKey: IAPYWARNKKMMTC-FMMSKRHMSA-N
• XLogP: 6.49
• TPSA: 296.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1113.28
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H](C/C=C1\C=C[C@H](CCNCCc2ccc(O)cc2)c2ccccc21)[C@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@]3(C(=O)O)C=CC(=O)[C@@]2(OCSSC[C@H]1c1cc[nH]c1)[C@@H]3O.

What is the InChIKey of (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?

The InChIKey is IAPYWARNKKMMTC-FMMSKRHMSA-N. The full InChI is InChI=1S/C59H60N4O14S2/c1-33(6-9-35-10-11-36(43-5-3-2-4-42(35)43)22-26-61-25-21-34-7-14-39(64)15-8-34)45-30-63-54(70)58(73)56(75-41-18-19-44-47(28-41)76-51(52(60)68)49(50(44)67)37-12-16-40(65)17-13-37)77-57(55(71)72)24-20-48(66)59(58,53(57)69)74-32-79-78-31-46(45)38-23-27-62-29-38/h2-5,7-20,23-24,27-29,33,36,45-46,53-54,56,61-65,69-70,73H,6,21-22,25-26,30-32H2,1H3,(H2,60,68)(H,71,72)/b35-9+/t33-,36-,45-,46+,53-,54-,56-,57-,58+,59-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1113.28 g/mol, XLogP of 6.49, 15 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 163136196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).