(2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid

C46H56N4O17 — CID 129176078

About (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid

(2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 129176078) has the molecular formula C46H56N4O17 and a molecular weight of 936.96 g/mol. Its IUPAC name is (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 129176078
• Molecular Formula: C46H56N4O17
• Molecular Weight: 936.96 g/mol
• Exact Mass: 936.36
• IUPAC Name: (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid
• SMILES: COc1ccc2c3c(c4ccccc4cc13)C(O)N(CCN(C)C(=O)OCc1ccc(O[C@@H]3O[C@H](C(=O)O)C[C@H](O)[C@H]3O)c(C(=O)NCCOCCOCCONC(=O)OC(C)(C)C)c1)C2=O
• InChI: InChI=1S/C46H56N4O17/c1-46(2,3)67-44(58)48-64-21-20-62-19-18-61-17-14-47-39(53)31-22-26(10-12-34(31)65-43-38(52)32(51)24-35(66-43)42(56)57)25-63-45(59)49(4)15-16-50-40(54)29-11-13-33(60-5)30-23-27-8-6-7-9-28(27)37(36(29)30)41(50)55/h6-13,22-23,32,35,38,41,43,51-52,55H,14-21,24-25H2,1-5H3,(H,47,53)(H,48,58)(H,56,57)/t32-,35-,38+,41?,43+/m0/s1
• InChIKey: RYJJGLFSMCTKNY-ZVFCYCNOSA-N
• XLogP: 3.24
• TPSA: 270.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.96
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid (CID 129176078) is (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid is COc1ccc2c3c(c4ccccc4cc13)C(O)N(CCN(C)C(=O)OCc1ccc(O[C@@H]3O[C@H](C(=O)O)C[C@H](O)[C@H]3O)c(C(=O)NCCOCCOCCONC(=O)OC(C)(C)C)c1)C2=O.

What is the InChIKey of (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is RYJJGLFSMCTKNY-ZVFCYCNOSA-N. The full InChI is InChI=1S/C46H56N4O17/c1-46(2,3)67-44(58)48-64-21-20-62-19-18-61-17-14-47-39(53)31-22-26(10-12-34(31)65-43-38(52)32(51)24-35(66-43)42(56)57)25-63-45(59)49(4)15-16-50-40(54)29-11-13-33(60-5)30-23-27-8-6-7-9-28(27)37(36(29)30)41(50)55/h6-13,22-23,32,35,38,41,43,51-52,55H,14-21,24-25H2,1-5H3,(H,47,53)(H,48,58)(H,56,57)/t32-,35-,38+,41?,43+/m0/s1.

What are the key properties of (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid?

(2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 936.96 g/mol, XLogP of 3.24, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6S)-4,5-dihydroxy-6-[4-[[2-(16-hydroxy-10-methoxy-14-oxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylcarbamoyl]oxymethyl]-2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 129176078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).