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

C36H51NO7 — CID 46217111

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

(4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one (PubChem CID 46217111) has the molecular formula C36H51NO7 and a molecular weight of 609.80 g/mol. Its IUPAC name is (4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one.

Molecular Properties

• Compound Name: (4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one
• PubChem CID: 46217111
• Molecular Formula: C36H51NO7
• Molecular Weight: 609.80 g/mol
• Exact Mass: 609.37
• IUPAC Name: (4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one
• SMILES: COCO[C@H]1[C@@H](OC)C[C@H](C)Cc2cc(cc(OCc3ccccc3)c2)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](O)/C(C)=C/[C@@H]1C
• InChI: InChI=1S/C36H51NO7/c1-24-16-29-19-30(21-31(20-29)43-22-28-13-9-8-10-14-28)37-36(39)25(2)12-11-15-32(41-6)34(38)26(3)18-27(4)35(44-23-40-5)33(17-24)42-7/h8-10,12-14,18-21,24,27,32-35,38H,11,15-17,22-23H2,1-7H3,(H,37,39)/b25-12+,26-18+/t24-,27+,32+,33+,34+,35-/m1/s1
• InChIKey: GNGFUDXPTFCPQC-BZBBFCFRSA-N
• XLogP: 6.48
• TPSA: 95.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.80
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one?

The IUPAC name of (4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one (CID 46217111) is (4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one.

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

The canonical SMILES for (4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one is COCO[C@H]1[C@@H](OC)C[C@H](C)Cc2cc(cc(OCc3ccccc3)c2)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](O)/C(C)=C/[C@@H]1C.

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

The InChIKey is GNGFUDXPTFCPQC-BZBBFCFRSA-N. The full InChI is InChI=1S/C36H51NO7/c1-24-16-29-19-30(21-31(20-29)43-22-28-13-9-8-10-14-28)37-36(39)25(2)12-11-15-32(41-6)34(38)26(3)18-27(4)35(44-23-40-5)33(17-24)42-7/h8-10,12-14,18-21,24,27,32-35,38H,11,15-17,22-23H2,1-7H3,(H,37,39)/b25-12+,26-18+/t24-,27+,32+,33+,34+,35-/m1/s1.

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

(4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one has a molecular weight of 609.80 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8S,9S,10E,12S,13R,14S,16R)-9-hydroxy-8,14-dimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-3-one is sourced from PubChem (CID 46217111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).