bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one

C86H132FN3O18 — CID 158208977

About bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one

bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one (PubChem CID 158208977) has the molecular formula C86H132FN3O18 and a molecular weight of 1515.00 g/mol. Its IUPAC name is bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one.

Molecular Properties

• Compound Name: bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one
• PubChem CID: 158208977
• Molecular Formula: C86H132FN3O18
• Molecular Weight: 1515.00 g/mol
• Exact Mass: 1513.95
• IUPAC Name: bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one
• SMILES: CO[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)Cc2cc(cc(O)c2C)NC(=O)/C(C)=C/CC[C@@H]1CO.CO[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)Cc2cc(cc(O)c2C)NC(=O)/C(C)=C/CC[C@@H]1CO.CO[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)Cc2cc(cc(O)c2F)NC(=O)/C(C)=C/CC[C@@H]1CO
• InChI: InChI=1S/2C29H45NO6.C28H42FNO6/c2*1-17-10-23-13-25(14-26(33)21(23)5)30-29(35)18(2)8-7-9-22(15-31)28(36-6)20(4)12-19(3)27(34)24(11-17)16-32;1-16-9-21-12-23(13-24(33)25(21)29)30-28(35)17(2)7-6-8-20(14-31)27(36-5)19(4)11-18(3)26(34)22(10-16)15-32/h2*8,12-14,17,19,22,24,27-28,31-34H,7,9-11,15-16H2,1-6H3,(H,30,35);7,11-13,16,18,20,22,26-27,31-34H,6,8-10,14-15H2,1-5H3,(H,30,35)/b2*18-8+,20-12+;17-7+,19-11+/t2*17-,19+,22-,24-,27-,28+;16-,18+,20-,22-,26-,27+/m111/s1
• InChIKey: GBVKDONBYMXLRO-SDYJPRMZSA-N
• XLogP: 12.20
• TPSA: 357.75 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1515.00
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one?

The IUPAC name of bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one (CID 158208977) is bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one.

What is the SMILES notation for bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one?

The canonical SMILES for bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one is CO[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)Cc2cc(cc(O)c2C)NC(=O)/C(C)=C/CC[C@@H]1CO.CO[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)Cc2cc(cc(O)c2C)NC(=O)/C(C)=C/CC[C@@H]1CO.CO[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)Cc2cc(cc(O)c2F)NC(=O)/C(C)=C/CC[C@@H]1CO.

What is the InChIKey of bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one?

The InChIKey is GBVKDONBYMXLRO-SDYJPRMZSA-N. The full InChI is InChI=1S/2C29H45NO6.C28H42FNO6/c2*1-17-10-23-13-25(14-26(33)21(23)5)30-29(35)18(2)8-7-9-22(15-31)28(36-6)20(4)12-19(3)27(34)24(11-17)16-32;1-16-9-21-12-23(13-24(33)25(21)29)30-28(35)17(2)7-6-8-20(14-31)27(36-5)19(4)11-18(3)26(34)22(10-16)15-32/h2*8,12-14,17,19,22,24,27-28,31-34H,7,9-11,15-16H2,1-6H3,(H,30,35);7,11-13,16,18,20,22,26-27,31-34H,6,8-10,14-15H2,1-5H3,(H,30,35)/b2*18-8+,20-12+;17-7+,19-11+/t2*17-,19+,22-,24-,27-,28+;16-,18+,20-,22-,26-,27+/m111/s1.

What are the key properties of bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one?

bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one has a molecular weight of 1515.00 g/mol, XLogP of 12.20, 9 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4E,8R,9R,10E,12S,13R,14R,16S)-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16,19-pentamethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one);(4E,8R,9R,10E,12S,13R,14R,16S)-19-fluoro-13,20-dihydroxy-8,14-bis(hydroxymethyl)-9-methoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one is sourced from PubChem (CID 158208977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).