(2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

C41H46N4O15 — CID 129180235

About (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 129180235) has the molecular formula C41H46N4O15 and a molecular weight of 834.83 g/mol. Its IUPAC name is (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 129180235
• Molecular Formula: C41H46N4O15
• Molecular Weight: 834.83 g/mol
• Exact Mass: 834.30
• IUPAC Name: (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-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)NCCOCCOCCON)c1)C2=O
• InChI: InChI=1S/C41H46N4O15/c1-44(12-13-45-37(49)26-8-10-30(54-2)27-20-24-5-3-4-6-25(24)34(33(26)27)38(45)50)41(53)57-22-23-7-9-31(59-40-35(47)29(46)21-32(60-40)39(51)52)28(19-23)36(48)43-11-14-55-15-16-56-17-18-58-42/h3-10,19-20,29,32,35,40,46-47H,11-18,21-22,42H2,1-2H3,(H,43,48)(H,51,52)/t29-,32-,35+,40+/m0/s1
• InChIKey: CADZUYDLIYPGGQ-SDCFVMNHSA-N
• XLogP: 1.82
• TPSA: 255.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.83
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 129180235) is (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-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)NCCOCCOCCON)c1)C2=O.

What is the InChIKey of (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is CADZUYDLIYPGGQ-SDCFVMNHSA-N. The full InChI is InChI=1S/C41H46N4O15/c1-44(12-13-45-37(49)26-8-10-30(54-2)27-20-24-5-3-4-6-25(24)34(33(26)27)38(45)50)41(53)57-22-23-7-9-31(59-40-35(47)29(46)21-32(60-40)39(51)52)28(19-23)36(48)43-11-14-55-15-16-56-17-18-58-42/h3-10,19-20,29,32,35,40,46-47H,11-18,21-22,42H2,1-2H3,(H,43,48)(H,51,52)/t29-,32-,35+,40+/m0/s1.

What are the key properties of (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 834.83 g/mol, XLogP of 1.82, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6S)-6-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethylcarbamoyl]-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]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 129180235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).