[(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate

C50H67N3O9 — CID 163148843

About [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate (PubChem CID 163148843) has the molecular formula C50H67N3O9 and a molecular weight of 854.10 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate
• PubChem CID: 163148843
• Molecular Formula: C50H67N3O9
• Molecular Weight: 854.10 g/mol
• Exact Mass: 853.49
• IUPAC Name: [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate
• SMILES: CC(=O)O[C@H](CCc1cc(OCCO)c(O)cc1C1=CCNC(N)=C1)C[C@@H](OC(C)=O)[C@H]1C[C@H](CO)[C@H]2C[C@@H](c3cccc(O)c3)[C@H](c3ccc[nH]3)[C@@H]3C[C@H](C(C)C)[C@H](C1)C[C@H]23
• InChI: InChI=1S/C50H67N3O9/c1-28(2)39-24-44-43-20-34(39)17-35(18-36(27-55)41(43)25-42(31-7-5-8-37(58)19-31)50(44)45-9-6-13-52-45)47(62-30(4)57)23-38(61-29(3)56)11-10-32-21-48(60-16-15-54)46(59)26-40(32)33-12-14-53-49(51)22-33/h5-9,12-13,19,21-22,26,28,34-36,38-39,41-44,47,50,52-55,58-59H,10-11,14-18,20,23-25,27,51H2,1-4H3/t34-,35-,36-,38-,39-,41-,42+,43-,44-,47-,50+/m1/s1
• InChIKey: MPGWPAFXPVZVLV-STXKJEGISA-N
• XLogP: 7.29
• TPSA: 196.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	854.10
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate?

The IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate (CID 163148843) is [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate.

What is the SMILES notation for [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate?

The canonical SMILES for [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate is CC(=O)O[C@H](CCc1cc(OCCO)c(O)cc1C1=CCNC(N)=C1)C[C@@H](OC(C)=O)[C@H]1C[C@H](CO)[C@H]2C[C@@H](c3cccc(O)c3)[C@H](c3ccc[nH]3)[C@@H]3C[C@H](C(C)C)[C@H](C1)C[C@H]23.

What is the InChIKey of [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate?

The InChIKey is MPGWPAFXPVZVLV-STXKJEGISA-N. The full InChI is InChI=1S/C50H67N3O9/c1-28(2)39-24-44-43-20-34(39)17-35(18-36(27-55)41(43)25-42(31-7-5-8-37(58)19-31)50(44)45-9-6-13-52-45)47(62-30(4)57)23-38(61-29(3)56)11-10-32-21-48(60-16-15-54)46(59)26-40(32)33-12-14-53-49(51)22-33/h5-9,12-13,19,21-22,26,28,34-36,38-39,41-44,47,50,52-55,58-59H,10-11,14-18,20,23-25,27,51H2,1-4H3/t34-,35-,36-,38-,39-,41-,42+,43-,44-,47-,50+/m1/s1.

What are the key properties of [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate?

[(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate has a molecular weight of 854.10 g/mol, XLogP of 7.29, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)phenyl]-1-[(1S,2R,4R,5R,6R,8S,9S,11R,14S)-9-(hydroxymethyl)-6-(3-hydroxyphenyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate is sourced from PubChem (CID 163148843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).