[(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

C27H31NO4 — CID 162910631

IUPAC[(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
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]([C@H]2O)[C@]3(C[C@H]5[C@H]67)[C@@H]1O
InChIInChI=1S/C27H31NO4/c1-13-16-8-17-22-27-10-15(32-24(31)14-6-4-3-5-7-14)9-25(2)12-28(22)18(20(25)27)11-26(17,23(13)30)21(27)19(16)29/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17+,18-,19-,20+,21+,22+,23+,25-,26+,27-/m0/s1
InChIKeyAHJYUWVTHMSHBB-LAFOVSIUSA-N
MW433.55 g/mol
LogP2.63
Rot. Bonds2

About [(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

[(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 (PubChem CID 162910631) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162910631
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name[(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
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]([C@H]2O)[C@]3(C[C@H]5[C@H]67)[C@@H]1O
InChIInChI=1S/C27H31NO4/c1-13-16-8-17-22-27-10-15(32-24(31)14-6-4-3-5-7-14)9-25(2)12-28(22)18(20(25)27)11-26(17,23(13)30)21(27)19(16)29/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17+,18-,19-,20+,21+,22+,23+,25-,26+,27-/m0/s1
InChIKeyAHJYUWVTHMSHBB-LAFOVSIUSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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,5S,11R,13R,14R,16S,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-13,19-diol
CID 10245073
[(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
[(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate
CID 118727737
[(1S,5R,8R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2,2-dimethylpropanoate
CID 101028051
[(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
(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
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
[(1R,2R,4S,5S,7R,8R,9S,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-yl] benzoate
CID 10504300
[(1R,5R,9S,11R,13R,14R,16S,17R,18S,19S)-16,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-yl] 4-nitrobenzoate
CID 118727758
[(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,9S,11S,15S,16S,17R,18R)-2,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
CID 138402287

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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]([C@H]2O)[C@]3(C[C@H]5[C@H]67)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is AHJYUWVTHMSHBB-LAFOVSIUSA-N. The full InChI is InChI=1S/C27H31NO4/c1-13-16-8-17-22-27-10-15(32-24(31)14-6-4-3-5-7-14)9-25(2)12-28(22)18(20(25)27)11-26(17,23(13)30)21(27)19(16)29/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17+,18-,19-,20+,21+,22+,23+,25-,26+,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 433.55 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162910631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).