(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C58H66N4O19 — CID 177092343

About (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 177092343) has the molecular formula C58H66N4O19 and a molecular weight of 1123.17 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 177092343
• Molecular Formula: C58H66N4O19
• Molecular Weight: 1123.17 g/mol
• Exact Mass: 1122.43
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](C34CC(Cc5cccc(NC(=O)OCc6ccc(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)c(NC(=O)CCNC(=O)CCN7C(=O)C=CC7=O)c6)c5)(C3)C4)O[C@]12C(=O)CO
• InChI: InChI=1S/C58H66N4O19/c1-54-15-12-33(64)20-31(54)7-8-34-35-21-40-58(39(66)24-63,55(35,2)23-37(65)45(34)54)81-52(79-40)57-26-56(27-57,28-57)22-29-4-3-5-32(18-29)60-53(76)77-25-30-6-9-38(78-51-48(73)46(71)47(72)49(80-51)50(74)75)36(19-30)61-42(68)13-16-59-41(67)14-17-62-43(69)10-11-44(62)70/h3-6,9-12,15,18-20,34-35,37,40,45-49,51-52,63,65,71-73H,7-8,13-14,16-17,21-28H2,1-2H3,(H,59,67)(H,60,76)(H,61,68)(H,74,75)/t34-,35-,37-,40+,45+,46-,47-,48+,49-,51+,52-,54-,55-,56?,57?,58+/m0/s1
• InChIKey: HDUZBDQWRGRKPO-VPCGQWDUSA-N
• XLogP: 2.11
• TPSA: 343.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.17
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 177092343) is (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](C34CC(Cc5cccc(NC(=O)OCc6ccc(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)c(NC(=O)CCNC(=O)CCN7C(=O)C=CC7=O)c6)c5)(C3)C4)O[C@]12C(=O)CO.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is HDUZBDQWRGRKPO-VPCGQWDUSA-N. The full InChI is InChI=1S/C58H66N4O19/c1-54-15-12-33(64)20-31(54)7-8-34-35-21-40-58(39(66)24-63,55(35,2)23-37(65)45(34)54)81-52(79-40)57-26-56(27-57,28-57)22-29-4-3-5-32(18-29)60-53(76)77-25-30-6-9-38(78-51-48(73)46(71)47(72)49(80-51)50(74)75)36(19-30)61-42(68)13-16-59-41(67)14-17-62-43(69)10-11-44(62)70/h3-6,9-12,15,18-20,34-35,37,40,45-49,51-52,63,65,71-73H,7-8,13-14,16-17,21-28H2,1-2H3,(H,59,67)(H,60,76)(H,61,68)(H,74,75)/t34-,35-,37-,40+,45+,46-,47-,48+,49-,51+,52-,54-,55-,56?,57?,58+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1123.17 g/mol, XLogP of 2.11, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[3-[[3-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]carbamoyloxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177092343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).