[(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

C25H35NO3 — CID 101028051

IUPAC[(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
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)C(C)(C)C)[C@]3(C[C@H]5[C@H]67)[C@@H]1O
InChIInChI=1S/C25H35NO3/c1-12-13-9-14-19-24-8-6-7-23(5)11-26(19)15(17(23)24)10-25(14,20(12)27)18(24)16(13)29-21(28)22(2,3)4/h13-20,27H,1,6-11H2,2-5H3/t13-,14-,15+,16+,17-,18+,19-,20-,23+,24+,25-/m1/s1
InChIKeyBGJSMLLPOXGRTP-WTXHCCDMSA-N
MW397.56 g/mol
LogP3.39
Rot. Bonds1

About [(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

[(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 (PubChem CID 101028051) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101028051
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name[(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
SMILESC=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)C(C)(C)C)[C@]3(C[C@H]5[C@H]67)[C@@H]1O
InChIInChI=1S/C25H35NO3/c1-12-13-9-14-19-24-8-6-7-23(5)11-26(19)15(17(23)24)10-25(14,20(12)27)18(24)16(13)29-21(28)22(2,3)4/h13-20,27H,1,6-11H2,2-5H3/t13-,14-,15+,16+,17-,18+,19-,20-,23+,24+,25-/m1/s1
InChIKeyBGJSMLLPOXGRTP-WTXHCCDMSA-N
XLogP3.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[(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,14S,15S,16R,17R,18S,19R)-13,15-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 162940343
(13S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-13-ol
CID 162416739
[(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
[(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
(8R,9S,14S,16R,17R)-5-methyl-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-12-one
CID 134939651
(1S,5R,9S,10S,11S,13R,14R,15S,16S)-7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol
CID 138108665
[(1R,5R,8R,9R,11S,14S,16R,17R,18S,19R)-16-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] acetate
CID 163096241
[(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
11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7-diol
CID 162800395

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)C(C)(C)C)[C@]3(C[C@H]5[C@H]67)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is BGJSMLLPOXGRTP-WTXHCCDMSA-N. The full InChI is InChI=1S/C25H35NO3/c1-12-13-9-14-19-24-8-6-7-23(5)11-26(19)15(17(23)24)10-25(14,20(12)27)18(24)16(13)29-21(28)22(2,3)4/h13-20,27H,1,6-11H2,2-5H3/t13-,14-,15+,16+,17-,18+,19-,20-,23+,24+,25-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 397.56 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101028051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).