7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C56H87IN4O19S — CID 143226834

About 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 143226834) has the molecular formula C56H87IN4O19S and a molecular weight of 1279.29 g/mol. Its IUPAC name is 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 143226834
• Molecular Formula: C56H87IN4O19S
• Molecular Weight: 1279.29 g/mol
• Exact Mass: 1278.47
• IUPAC Name: 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCOCCSc3cc4c5c(c3)c(=O)c(C(=O)O)cn5C(C)(C)OC4)C(C)O2)[C@H](C)/C(=I/O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\O)C(C)C(O)[C@]1(C)O
• InChI: InChI=1S/C56H87IN4O19S/c1-16-39-56(12,70)47(64)30(4)41(59-71)28(2)24-54(10,69)46(57-80-51-44(63)38(60(13)14)21-29(3)75-51)31(5)45(32(6)50(67)77-39)78-40-25-55(11,72-15)48(33(7)76-40)79-52(68)58-17-18-73-19-20-81-35-22-34-27-74-53(8,9)61-26-37(49(65)66)43(62)36(23-35)42(34)61/h22-23,26,28-33,38-40,44-45,47-48,51,63-64,69-71H,16-21,24-25,27H2,1-15H3,(H,58,68)(H,65,66)/b59-41+/t28-,29-,30?,31+,32?,33?,38+,39-,40+,44?,45+,47?,48+,51+,54-,55-,56-/m1/s1
• InChIKey: OUAXRXHHSOQBHI-FKAYPJGFSA-N
• XLogP: 5.51
• TPSA: 305.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1279.29
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 143226834) is 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC[C@H]1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCOCCSc3cc4c5c(c3)c(=O)c(C(=O)O)cn5C(C)(C)OC4)C(C)O2)[C@H](C)/C(=I/O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\O)C(C)C(O)[C@]1(C)O.

What is the InChIKey of 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is OUAXRXHHSOQBHI-FKAYPJGFSA-N. The full InChI is InChI=1S/C56H87IN4O19S/c1-16-39-56(12,70)47(64)30(4)41(59-71)28(2)24-54(10,69)46(57-80-51-44(63)38(60(13)14)21-29(3)75-51)31(5)45(32(6)50(67)77-39)78-40-25-55(11,72-15)48(33(7)76-40)79-52(68)58-17-18-73-19-20-81-35-22-34-27-74-53(8,9)61-26-37(49(65)66)43(62)36(23-35)42(34)61/h22-23,26,28-33,38-40,44-45,47-48,51,63-64,69-71H,16-21,24-25,27H2,1-15H3,(H,58,68)(H,65,66)/b59-41+/t28-,29-,30?,31+,32?,33?,38+,39-,40+,44?,45+,47?,48+,51+,54-,55-,56-/m1/s1.

What are the key properties of 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 1279.29 g/mol, XLogP of 5.51, 16 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[[(3S,4R,6R)-6-[[(4R,5S,7R,9R,10E,13S,14R)-6-[[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-λ3-iodanylidene]-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-2,2-dimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 143226834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).