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

C31H46N3O8+ — CID 91936177

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

[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium (PubChem CID 91936177) has the molecular formula C31H46N3O8+ and a molecular weight of 588.72 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium.

Molecular Properties

• Compound Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium
• PubChem CID: 91936177
• Molecular Formula: C31H46N3O8+
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.33
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium
• 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](OC)C=C/C=C(\C)C(=O)N2
• InChI: InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
• InChIKey: OAKGNIRUXAZDQF-VEUQKDJKSA-O
• XLogP: 2.94
• TPSA: 177.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

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

The IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium (CID 91936177) is [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium.

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

The canonical SMILES for [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium 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](OC)C=C/C=C(\C)C(=O)N2.

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

The InChIKey is OAKGNIRUXAZDQF-VEUQKDJKSA-O. The full InChI is InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p+1/b11-9?,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1.

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

[(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium has a molecular weight of 588.72 g/mol, XLogP of 2.94, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]-prop-2-enylazanium is sourced from PubChem (CID 91936177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).