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

C26H39NO5 — CID 162821032

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

(4Z,8S,9R,10Z,12S,13R,14S,16R)-9,13,14,20-tetrahydroxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one (PubChem CID 162821032) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is (4Z,8S,9R,10Z,12S,13R,14S,16R)-9,13,14,20-tetrahydroxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one.

Molecular Properties

• Compound Name: (4Z,8S,9R,10Z,12S,13R,14S,16R)-9,13,14,20-tetrahydroxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one
• PubChem CID: 162821032
• Molecular Formula: C26H39NO5
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.28
• IUPAC Name: (4Z,8S,9R,10Z,12S,13R,14S,16R)-9,13,14,20-tetrahydroxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one
• SMILES: C/C1=C/CC[C@H](C)[C@@H](O)/C(C)=C\[C@H](C)[C@@H](O)[C@@H](O)C[C@H](C)Cc2cc(O)cc(c2)NC1=O
• InChI: InChI=1S/C26H39NO5/c1-15-9-20-12-21(14-22(28)13-20)27-26(32)17(3)8-6-7-16(2)24(30)18(4)11-19(5)25(31)23(29)10-15/h8,11-16,19,23-25,28-31H,6-7,9-10H2,1-5H3,(H,27,32)/b17-8-,18-11-/t15-,16+,19+,23+,24-,25-/m1/s1
• InChIKey: HPTSDSLSOBEPPP-DEFRPFTDSA-N
• XLogP: 3.94
• TPSA: 110.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4Z,8S,9R,10Z,12S,13R,14S,16R)-9,13,14,20-tetrahydroxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one (CID 162821032) is (4Z,8S,9R,10Z,12S,13R,14S,16R)-9,13,14,20-tetrahydroxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one.

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

The canonical SMILES for (4Z,8S,9R,10Z,12S,13R,14S,16R)-9,13,14,20-tetrahydroxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one is C/C1=C/CC[C@H](C)[C@@H](O)/C(C)=C\[C@H](C)[C@@H](O)[C@@H](O)C[C@H](C)Cc2cc(O)cc(c2)NC1=O.

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

The InChIKey is HPTSDSLSOBEPPP-DEFRPFTDSA-N. The full InChI is InChI=1S/C26H39NO5/c1-15-9-20-12-21(14-22(28)13-20)27-26(32)17(3)8-6-7-16(2)24(30)18(4)11-19(5)25(31)23(29)10-15/h8,11-16,19,23-25,28-31H,6-7,9-10H2,1-5H3,(H,27,32)/b17-8-,18-11-/t15-,16+,19+,23+,24-,25-/m1/s1.

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

(4Z,8S,9R,10Z,12S,13R,14S,16R)-9,13,14,20-tetrahydroxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one has a molecular weight of 445.60 g/mol, XLogP of 3.94, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,8S,9R,10Z,12S,13R,14S,16R)-9,13,14,20-tetrahydroxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one is sourced from PubChem (CID 162821032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).