[(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate

C27H31NO4 — CID 163104096

IUPAC[(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N5C[C@@]6(C)C[C@H](OC(=O)c7ccccc7)C[C@@]47[C@@H]6[C@@H]5C[C@]3([C@@H]1O)[C@@]7(O)C2
InChIInChI=1S/C27H31NO4/c1-14-16-8-18-21-26-11-17(32-23(30)15-6-4-3-5-7-15)10-24(2)13-28(21)19(20(24)26)12-25(18,22(14)29)27(26,31)9-16/h3-7,16-22,29,31H,1,8-13H2,2H3/t16-,17-,18+,19-,20+,21+,22+,24+,25-,26+,27-/m0/s1
InChIKeyGDVVPFXWAZSXGV-PDKOAVJDSA-N
MW433.55 g/mol
LogP2.77
Rot. Bonds2

About [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate

[(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate (PubChem CID 163104096) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
PubChem CID163104096
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name[(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N5C[C@@]6(C)C[C@H](OC(=O)c7ccccc7)C[C@@]47[C@@H]6[C@@H]5C[C@]3([C@@H]1O)[C@@]7(O)C2
InChIInChI=1S/C27H31NO4/c1-14-16-8-18-21-26-11-17(32-23(30)15-6-4-3-5-7-15)10-24(2)13-28(21)19(20(24)26)12-25(18,22(14)29)27(26,31)9-16/h3-7,16-22,29,31H,1,8-13H2,2H3/t16-,17-,18+,19-,20+,21+,22+,24+,25-,26+,27-/m0/s1
InChIKeyGDVVPFXWAZSXGV-PDKOAVJDSA-N
XLogP2.77
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate with MolForge

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Related Compounds

[(1R,2S,3S,5R,8R,9S,11S,13R,14S,16S,17R,18S)-2-acetyloxy-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
CID 163025038
[(3S,5R,11R,13S,16R,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
CID 135886591
[(1S,3S,5R,8R,9S,11R,13R,14R,16S,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
CID 162910631
(13-acetyloxy-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl) benzoate
CID 14526621
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
[1-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonyloxy-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
CID 67852784
[(1S,2S,4R,8S,10S,11R,13R,15R)-11-hydroxy-15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-8-yl] benzoate
CID 162895911
[(4S,6S)-2,2,6-trimethylpiperidin-1-ium-4-yl] benzoate
CID 6945885
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[1-[7-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyheptoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate?
The IUPAC name of [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate (CID 163104096) is [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate.
What is the SMILES notation for [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate?
The canonical SMILES for [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate is C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@@]6(C)C[C@H](OC(=O)c7ccccc7)C[C@@]47[C@@H]6[C@@H]5C[C@]3([C@@H]1O)[C@@]7(O)C2.
What is the InChIKey of [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate?
The InChIKey is GDVVPFXWAZSXGV-PDKOAVJDSA-N. The full InChI is InChI=1S/C27H31NO4/c1-14-16-8-18-21-26-11-17(32-23(30)15-6-4-3-5-7-15)10-24(2)13-28(21)19(20(24)26)12-25(18,22(14)29)27(26,31)9-16/h3-7,16-22,29,31H,1,8-13H2,2H3/t16-,17-,18+,19-,20+,21+,22+,24+,25-,26+,27-/m0/s1.
What are the key properties of [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate?
[(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate has a molecular weight of 433.55 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,8R,9S,11S,13R,14S,16S,17R,18R)-13,18-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate is sourced from PubChem (CID 163104096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).