(8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one

C27H41NO6 — CID 91580268

About (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one

(8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one (PubChem CID 91580268) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one.

Molecular Properties

• Compound Name: (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one
• PubChem CID: 91580268
• Molecular Formula: C27H41NO6
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.29
• IUPAC Name: (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one
• SMILES: CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)C(C)=CCC[C@H](OC)[C@@H](O)C(C)=C[C@H](C)[C@H]1O
• InChI: InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32)/t16-,19+,23+,24+,25+,26-/m1/s1
• InChIKey: JUHXUUXMSBXUJZ-LIADPBFPSA-N
• XLogP: 3.97
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one?

The IUPAC name of (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one (CID 91580268) is (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one.

What is the SMILES notation for (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one?

The canonical SMILES for (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one is CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)C(C)=CCC[C@H](OC)[C@@H](O)C(C)=C[C@H](C)[C@H]1O.

What is the InChIKey of (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one?

The InChIKey is JUHXUUXMSBXUJZ-LIADPBFPSA-N. The full InChI is InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32)/t16-,19+,23+,24+,25+,26-/m1/s1.

What are the key properties of (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one?

(8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one has a molecular weight of 475.63 g/mol, XLogP of 3.97, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,12S,13R,14S,16R)-9,13,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one is sourced from PubChem (CID 91580268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).