(14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate

C29H42N2O8 — CID 3070612

About (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate

(14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate (PubChem CID 3070612) has the molecular formula C29H42N2O8 and a molecular weight of 546.66 g/mol. Its IUPAC name is (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate.

Molecular Properties

• Compound Name: (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate
• PubChem CID: 3070612
• Molecular Formula: C29H42N2O8
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.29
• IUPAC Name: (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate
• SMILES: COC1c2cc(O)cc(c2O)NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C(OC)C(O)CC1C
• InChI: InChI=1S/C29H42N2O8/c1-15-9-8-10-16(2)28(35)31-22-14-20(32)13-21(24(22)34)26(37-6)19(5)12-23(33)27(38-7)18(4)11-17(3)25(15)39-29(30)36/h8-11,13-15,18-19,23,25-27,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)
• InChIKey: SFKXIJQVUXIGAF-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 160.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate?

The IUPAC name of (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate (CID 3070612) is (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate.

What is the SMILES notation for (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate?

The canonical SMILES for (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate is COC1c2cc(O)cc(c2O)NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C(OC)C(O)CC1C.

What is the InChIKey of (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate?

The InChIKey is SFKXIJQVUXIGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O8/c1-15-9-8-10-16(2)28(35)31-22-14-20(32)13-21(24(22)34)26(37-6)19(5)12-23(33)27(38-7)18(4)11-17(3)25(15)39-29(30)36/h8-11,13-15,18-19,23,25-27,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35).

What are the key properties of (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate?

(14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate has a molecular weight of 546.66 g/mol, XLogP of 4.32, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (14,20,22-trihydroxy-13,17-dimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamate is sourced from PubChem (CID 3070612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).