6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

C56H85N5O18S — CID 91281708

About 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid (PubChem CID 91281708) has the molecular formula C56H85N5O18S and a molecular weight of 1148.38 g/mol. Its IUPAC name is 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
• PubChem CID: 91281708
• Molecular Formula: C56H85N5O18S
• Molecular Weight: 1148.38 g/mol
• Exact Mass: 1147.56
• IUPAC Name: 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCOCCSc3cc4c5c(c3)c(=O)c(C(=O)O)cn5CC4)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCC#N)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C56H85N5O18S/c1-14-40-56(10,70)47(64)31(4)42(59-73-19-16-57)29(2)26-54(8,69)48(78-52-45(63)39(60(11)12)23-30(3)74-52)32(5)46(33(6)51(67)76-40)77-41-27-55(9,71-13)49(34(7)75-41)79-53(68)58-17-20-72-21-22-80-36-24-35-15-18-61-28-38(50(65)66)44(62)37(25-36)43(35)61/h24-25,28-34,39-41,45-49,52,63-64,69-70H,14-15,17-23,26-27H2,1-13H3,(H,58,68)(H,65,66)/t29-,30-,31+,32+,33-,34+,39+,40-,41+,45-,46+,47-,48-,49+,52?,54-,55-,56-/m1/s1
• InChIKey: YOBLVAIMLIBBOU-WFQGPAOASA-N
• XLogP: 4.22
• TPSA: 308.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.38
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?

The IUPAC name of 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid (CID 91281708) is 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid.

What is the SMILES notation for 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?

The canonical SMILES for 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCCOCCSc3cc4c5c(c3)c(=O)c(C(=O)O)cn5CC4)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCC#N)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?

The InChIKey is YOBLVAIMLIBBOU-WFQGPAOASA-N. The full InChI is InChI=1S/C56H85N5O18S/c1-14-40-56(10,70)47(64)31(4)42(59-73-19-16-57)29(2)26-54(8,69)48(78-52-45(63)39(60(11)12)23-30(3)74-52)32(5)46(33(6)51(67)76-40)77-41-27-55(9,71-13)49(34(7)75-41)79-53(68)58-17-20-72-21-22-80-36-24-35-15-18-61-28-38(50(65)66)44(62)37(25-36)43(35)61/h24-25,28-34,39-41,45-49,52,63-64,69-70H,14-15,17-23,26-27H2,1-13H3,(H,58,68)(H,65,66)/t29-,30-,31+,32+,33-,34+,39+,40-,41+,45-,46+,47-,48-,49+,52?,54-,55-,56-/m1/s1.

What are the key properties of 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?

6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid has a molecular weight of 1148.38 g/mol, XLogP of 4.22, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-10-(cyanomethoxyimino)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxycarbonylamino]ethoxy]ethylsulfanyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid is sourced from PubChem (CID 91281708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).