[(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate

C32H43NO7 — CID 162998019

IUPAC[(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2[C@](O)(COC(C)=O)[C@H]3CC[C@]24[C@H](C3)[C@@]23CCC[C@@]5(C)CN(C)[C@@H]2[C@@H]4C[C@H]53)cc1OC
InChIInChI=1S/C32H43NO7/c1-18(34)39-17-32(36)20-9-12-30(28(32)40-27(35)19-7-8-22(37-4)23(13-19)38-5)21-15-24-29(2)10-6-11-31(24,25(30)14-20)26(21)33(3)16-29/h7-8,13,20-21,24-26,28,36H,6,9-12,14-17H2,1-5H3/t20-,21-,24+,25-,26+,28+,29-,30-,31-,32-/m0/s1
InChIKeyKTVHQYRUFIKEDO-SHOATMGESA-N
MW553.70 g/mol
LogP4.08
Rot. Bonds6

About [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate

[(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate (PubChem CID 162998019) has the molecular formula C32H43NO7 and a molecular weight of 553.70 g/mol. Its IUPAC name is [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate
PubChem CID162998019
Molecular FormulaC32H43NO7
Molecular Weight553.70 g/mol
Exact Mass553.30
IUPAC Name[(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2[C@](O)(COC(C)=O)[C@H]3CC[C@]24[C@H](C3)[C@@]23CCC[C@@]5(C)CN(C)[C@@H]2[C@@H]4C[C@H]53)cc1OC
InChIInChI=1S/C32H43NO7/c1-18(34)39-17-32(36)20-9-12-30(28(32)40-27(35)19-7-8-22(37-4)23(13-19)38-5)21-15-24-29(2)10-6-11-31(24,25(30)14-20)26(21)33(3)16-29/h7-8,13,20-21,24-26,28,36H,6,9-12,14-17H2,1-5H3/t20-,21-,24+,25-,26+,28+,29-,30-,31-,32-/m0/s1
InChIKeyKTVHQYRUFIKEDO-SHOATMGESA-N
XLogP4.08
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[(1R,5R,8R,9S,11R,13R,14R,17R,18S,19S)-19-hydroxy-5,7-dimethyl-12-methylidene-16-oxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
CID 101028059
[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S)-5-methyl-12-methylidene-19-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 3,4-dimethoxybenzoate
CID 177403275
[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate
CID 154722896
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
CID 75430384
[(1S,2R,3R,4R,5S,6S,8R,9R,10S,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
CID 131634223
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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate (CID 162998019) is [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H]2[C@](O)(COC(C)=O)[C@H]3CC[C@]24[C@H](C3)[C@@]23CCC[C@@]5(C)CN(C)[C@@H]2[C@@H]4C[C@H]53)cc1OC.
What is the InChIKey of [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate?
The InChIKey is KTVHQYRUFIKEDO-SHOATMGESA-N. The full InChI is InChI=1S/C32H43NO7/c1-18(34)39-17-32(36)20-9-12-30(28(32)40-27(35)19-7-8-22(37-4)23(13-19)38-5)21-15-24-29(2)10-6-11-31(24,25(30)14-20)26(21)33(3)16-29/h7-8,13,20-21,24-26,28,36H,6,9-12,14-17H2,1-5H3/t20-,21-,24+,25-,26+,28+,29-,30-,31-,32-/m0/s1.
What are the key properties of [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate?
[(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate has a molecular weight of 553.70 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,8R,9R,10R,11R,12R,13S,15R,16R)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 162998019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).