(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

C29H31NO6 — CID 14526621

IUPAC(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
SMILESC=C1C2C(O)C3C4N5CC6(C)CC(=O)CC47C6C5CC3(C1OC(C)=O)C7C2OC(=O)c1ccccc1
InChIInChI=1S/C29H31NO6/c1-13-18-20(33)19-24-29-10-16(32)9-27(3)12-30(24)17(22(27)29)11-28(19,25(13)35-14(2)31)23(29)21(18)36-26(34)15-7-5-4-6-8-15/h4-8,17-25,33H,1,9-12H2,2-3H3
InChIKeyXUKQBWKRCZANJN-UHFFFAOYSA-N
MW489.57 g/mol
LogP2.38
Rot. Bonds3

About (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

(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 (PubChem CID 14526621) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14526621
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name(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
SMILESC=C1C2C(O)C3C4N5CC6(C)CC(=O)CC47C6C5CC3(C1OC(C)=O)C7C2OC(=O)c1ccccc1
InChIInChI=1S/C29H31NO6/c1-13-18-20(33)19-24-29-10-16(32)9-27(3)12-30(24)17(22(27)29)11-28(19,25(13)35-14(2)31)23(29)21(18)36-26(34)15-7-5-4-6-8-15/h4-8,17-25,33H,1,9-12H2,2-3H3
InChIKeyXUKQBWKRCZANJN-UHFFFAOYSA-N
XLogP2.38
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
CID 163106360
(1S,5R,8R,9R,10S,11S,14S)-10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,19-dione
CID 163058393
[(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
(4,16,17,18-tetraacetyloxy-13-benzoyloxy-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
CID 72809453
[(1R,2R,3S,4S,5S,7R,8S,9R,11R,12S,13R,14R,17S,18S)-4,18-diacetyloxy-13-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
CID 163106197
[(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
[(1R,2R,3R,4S,5R,6R,7S,8S,9R,11R,12R,13R,14R,17S,18S)-4,6,18-triacetyloxy-5-benzoyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-13-yl] benzoate
CID 163086916
[(1R,5S,8R,9S,10S,11S,14S,16S,17R,18S)-10-hydroxy-5-methyl-12-methylidene-3-oxo-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-18-yl] acetate
CID 162870739
(4,17-diacetyloxy-7-formyl-18-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
CID 14463123
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C2C(O)C3C4N5CC6(C)CC(=O)CC47C6C5CC3(C1OC(C)=O)C7C2OC(=O)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is XUKQBWKRCZANJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-13-18-20(33)19-24-29-10-16(32)9-27(3)12-30(24)17(22(27)29)11-28(19,25(13)35-14(2)31)23(29)21(18)36-26(34)15-7-5-4-6-8-15/h4-8,17-25,33H,1,9-12H2,2-3H3.
What are the key properties of (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?
(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 has a molecular weight of 489.57 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14526621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).