[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate

C36H57N4O9+ — CID 123208289

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate (PubChem CID 123208289) has the molecular formula C36H57N4O9+ and a molecular weight of 689.87 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate
• PubChem CID: 123208289
• Molecular Formula: C36H57N4O9+
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.41
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate
• SMILES: C=CC[NH2+]c1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2.C[N+](C)(C)CC(=O)[O-]
• InChI: InChI=1S/C31H45N3O7.C5H11NO2/c1-8-12-33-26-22-13-17(2)14-25(40-7)27(36)20(5)15-21(6)29(41-31(32)39)18(3)10-9-11-19(4)30(38)34-23(28(22)37)16-24(26)35;1-6(2,3)4-5(7)8/h8-11,15-18,20,25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);4H2,1-3H3/p+1/b10-9-,19-11+,21-15+;/t17-,18+,20+,25+,27-,29-;/m1./s1
• InChIKey: WWUZRAKHIKBUHL-MZBMCQRGSA-O
• XLogP: 2.00
• TPSA: 208.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate (CID 123208289) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate is C=CC[NH2+]c1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2.C[N+](C)(C)CC(=O)[O-].

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate?

The InChIKey is WWUZRAKHIKBUHL-MZBMCQRGSA-O. The full InChI is InChI=1S/C31H45N3O7.C5H11NO2/c1-8-12-33-26-22-13-17(2)14-25(40-7)27(36)20(5)15-21(6)29(41-31(32)39)18(3)10-9-11-19(4)30(38)34-23(28(22)37)16-24(26)35;1-6(2,3)4-5(7)8/h8-11,15-18,20,25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);4H2,1-3H3/p+1/b10-9-,19-11+,21-15+;/t17-,18+,20+,25+,27-,29-;/m1./s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate?

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate has a molecular weight of 689.87 g/mol, XLogP of 2.00, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 123208289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).