(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid

C50H62N4O19 — CID 129176377

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 129176377) has the molecular formula C50H62N4O19 and a molecular weight of 1023.05 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 129176377
• Molecular Formula: C50H62N4O19
• Molecular Weight: 1023.05 g/mol
• Exact Mass: 1022.40
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]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@@H](O)[C@H](O)[C@H]3O)c(C(=O)NCCOCCOCCOCCOCCOCCON=C(C)C)c1)C2=O
• InChI: InChI=1S/C50H62N4O19/c1-30(2)52-71-26-25-69-24-23-68-22-21-67-20-19-66-18-17-65-16-13-51-45(58)36-27-31(9-11-38(36)72-49-43(57)41(55)42(56)44(73-49)48(61)62)29-70-50(63)53(3)14-15-54-46(59)34-10-12-37(64-4)35-28-32-7-5-6-8-33(32)40(39(34)35)47(54)60/h5-12,27-28,41-44,49,55-57H,13-26,29H2,1-4H3,(H,51,58)(H,61,62)/t41-,42-,43+,44-,49+/m0/s1
• InChIKey: DDSCJAAIPWEJLF-HGZPPZROSA-N
• XLogP: 2.36
• TPSA: 289.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.05
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid (CID 129176377) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]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@@H](O)[C@H](O)[C@H]3O)c(C(=O)NCCOCCOCCOCCOCCOCCON=C(C)C)c1)C2=O.

What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid?

The InChIKey is DDSCJAAIPWEJLF-HGZPPZROSA-N. The full InChI is InChI=1S/C50H62N4O19/c1-30(2)52-71-26-25-69-24-23-68-22-21-67-20-19-66-18-17-65-16-13-51-45(58)36-27-31(9-11-38(36)72-49-43(57)41(55)42(56)44(73-49)48(61)62)29-70-50(63)53(3)14-15-54-46(59)34-10-12-37(64-4)35-28-32-7-5-6-8-33(32)40(39(34)35)47(54)60/h5-12,27-28,41-44,49,55-57H,13-26,29H2,1-4H3,(H,51,58)(H,61,62)/t41-,42-,43+,44-,49+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 1023.05 g/mol, XLogP of 2.36, 29 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-(10-methoxy-14,16-dioxo-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-[2-[2-(propan-2-ylideneamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 129176377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).