[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate

C43H59N3O7 — CID 162791990

IUPAC[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate
SMILESCOc1cc(CCC(CC(OC(C)=O)C2CC3CC4C(CCC(c5ccc[nH]5)C4CC3C(C)C)C(CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O
InChIInChI=1S/C43H59N3O7/c1-24(2)35-21-38-34(39-7-6-13-45-39)11-10-33-31(23-47)16-30(15-29(35)17-37(33)38)41(53-26(4)49)20-32(52-25(3)48)9-8-27-18-42(51-5)40(50)22-36(27)28-12-14-46-43(44)19-28/h6-7,12-14,18-19,22,24,29-35,37-38,41,45,47,50H,8-11,15-17,20-21,23H2,1-5H3,(H2,44,46)
InChIKeyZQPHTVMSXJMCBL-UHFFFAOYSA-N
MW729.96 g/mol
LogP7.69
Rot. Bonds13

About [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate

[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate (PubChem CID 162791990) has the molecular formula C43H59N3O7 and a molecular weight of 729.96 g/mol. Its IUPAC name is [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-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[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate
PubChem CID162791990
Molecular FormulaC43H59N3O7
Molecular Weight729.96 g/mol
Exact Mass729.44
IUPAC Name[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate
SMILESCOc1cc(CCC(CC(OC(C)=O)C2CC3CC4C(CCC(c5ccc[nH]5)C4CC3C(C)C)C(CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O
InChIInChI=1S/C43H59N3O7/c1-24(2)35-21-38-34(39-7-6-13-45-39)11-10-33-31(23-47)16-30(15-29(35)17-37(33)38)41(53-26(4)49)20-32(52-25(3)48)9-8-27-18-42(51-5)40(50)22-36(27)28-12-14-46-43(44)19-28/h6-7,12-14,18-19,22,24,29-35,37-38,41,45,47,50H,8-11,15-17,20-21,23H2,1-5H3,(H2,44,46)
InChIKeyZQPHTVMSXJMCBL-UHFFFAOYSA-N
XLogP7.69
TPSA156.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.96
LogP ≤ 57.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate with MolForge

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Related Compounds

[(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
[(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
[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-methylpropyl)cyclooctyl]pentan-3-yl] acetate
CID 162793654
[(3R,5S)-5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-[(1R,2S)-2-hydroxycyclohexyl]hexan-3-yl] acetate
CID 162806975
[5-acetyloxy-1-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-6-(2-hydroxycyclohexyl)hexan-3-yl] acetate
CID 162806974
[(1R,3R)-1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[(1R,3S,5R,7R,8R,10R)-5-(hydroxymethyl)-10-propan-2-yl-8-(1H-pyrrol-2-ylmethyl)-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
CID 163117298
[1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 163128756
[(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate
CID 163134408
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate
CID 163130096
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate
CID 163173315
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate
CID 163173314

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-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 [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate (CID 162791990) is [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-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 [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-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 [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate is COc1cc(CCC(CC(OC(C)=O)C2CC3CC4C(CCC(c5ccc[nH]5)C4CC3C(C)C)C(CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O.
What is the InChIKey of [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate?
The InChIKey is ZQPHTVMSXJMCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N3O7/c1-24(2)35-21-38-34(39-7-6-13-45-39)11-10-33-31(23-47)16-30(15-29(35)17-37(33)38)41(53-26(4)49)20-32(52-25(3)48)9-8-27-18-42(51-5)40(50)22-36(27)28-12-14-46-43(44)19-28/h6-7,12-14,18-19,22,24,29-35,37-38,41,45,47,50H,8-11,15-17,20-21,23H2,1-5H3,(H2,44,46).
What are the key properties of [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-2-propan-2-yl-5-(1H-pyrrol-2-yl)-11-tricyclo[6.4.2.04,14]tetradecanyl]pentan-3-yl] acetate?
[1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-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 729.96 g/mol, XLogP of 7.69, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[9-(hydroxymethyl)-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 162791990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).