6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C35H48N2O15 — CID 170454826

About 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170454826) has the molecular formula C35H48N2O15 and a molecular weight of 736.77 g/mol. Its IUPAC name is 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170454826
• Molecular Formula: C35H48N2O15
• Molecular Weight: 736.77 g/mol
• Exact Mass: 736.31
• IUPAC Name: 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC3OC(C(=O)O)C(O)C(O)C3O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C35H48N2O15/c1-15-11-19-24(39)20(14-21(38)30(19)49-7)37-32(43)16(2)9-8-10-22(47-5)28(52-35(36)46)17(3)13-18(4)29(23(12-15)48-6)50-34-27(42)25(40)26(41)31(51-34)33(44)45/h8-10,13-15,18,22-23,25-29,31,34,40-42H,11-12H2,1-7H3,(H2,36,46)(H,37,43)(H,44,45)/b10-8-,16-9+,17-13+/t15-,18+,22+,23+,25?,26?,27?,28+,29-,31?,34?/m1/s1
• InChIKey: IRMZTVLTNGHYLJ-XUVVWEAASA-N
• XLogP: 0.32
• TPSA: 259.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.77
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170454826) is 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC3OC(C(=O)O)C(O)C(O)C3O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is IRMZTVLTNGHYLJ-XUVVWEAASA-N. The full InChI is InChI=1S/C35H48N2O15/c1-15-11-19-24(39)20(14-21(38)30(19)49-7)37-32(43)16(2)9-8-10-22(47-5)28(52-35(36)46)17(3)13-18(4)29(23(12-15)48-6)50-34-27(42)25(40)26(41)31(51-34)33(44)45/h8-10,13-15,18,22-23,25-29,31,34,40-42H,11-12H2,1-7H3,(H2,36,46)(H,37,43)(H,44,45)/b10-8-,16-9+,17-13+/t15-,18+,22+,23+,25?,26?,27?,28+,29-,31?,34?/m1/s1.

What are the key properties of 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 736.77 g/mol, XLogP of 0.32, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170454826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).