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[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate

C30H42N2O7 — CID 162794864

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
SMILESCOc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CCCCC[C@@H](CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O
InChIInChI=1S/C30H42N2O7/c1-19(34)38-25(16-28(39-20(2)35)24-8-6-4-5-7-21(13-24)18-33)10-9-22-14-29(37-3)27(36)17-26(22)23-11-12-32-30(31)15-23/h11-12,14-15,17,21,24-25,28,33,36H,4-10,13,16,18H2,1-3H3,(H2,31,32)/t21-,24+,25-,28-/m1/s1
InChIKeyBHOILOSWABPXEA-UWQCJCJPSA-N
MW542.67 g/mol
LogP4.81
Rot. Bonds11

About [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate (PubChem CID 162794864) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
PubChem CID162794864
Molecular FormulaC30H42N2O7
Molecular Weight542.67 g/mol
Exact Mass542.30
IUPAC Name[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
SMILESCOc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CCCCC[C@@H](CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O
InChIInChI=1S/C30H42N2O7/c1-19(34)38-25(16-28(39-20(2)35)24-8-6-4-5-7-21(13-24)18-33)10-9-22-14-29(37-3)27(36)17-26(22)23-11-12-32-30(31)15-23/h11-12,14-15,17,21,24-25,28,33,36H,4-10,13,16,18H2,1-3H3,(H2,31,32)/t21-,24+,25-,28-/m1/s1
InChIKeyBHOILOSWABPXEA-UWQCJCJPSA-N
XLogP4.81
TPSA141.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?
The IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate (CID 162794864) is [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate.
What is the SMILES notation for [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?
The canonical SMILES for [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate is COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CCCCC[C@@H](CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O.
What is the InChIKey of [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?
The InChIKey is BHOILOSWABPXEA-UWQCJCJPSA-N. The full InChI is InChI=1S/C30H42N2O7/c1-19(34)38-25(16-28(39-20(2)35)24-8-6-4-5-7-21(13-24)18-33)10-9-22-14-29(37-3)27(36)17-26(22)23-11-12-32-30(31)15-23/h11-12,14-15,17,21,24-25,28,33,36H,4-10,13,16,18H2,1-3H3,(H2,31,32)/t21-,24+,25-,28-/m1/s1.
What are the key properties of [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?
[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate has a molecular weight of 542.67 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate is sourced from PubChem (CID 162794864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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