methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate

C23H30O3 — CID 98558216

IUPACmethyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H]2[C@@H]3CC[C@H]4C(=O)[C@@]5(C)[C@H]([C@@H]2[C@H]2[C@H]5[C@H]5CCC[C@@H]5[C@@H]21)[C@H]34
InChIInChI=1S/C23H30O3/c1-22-16-9-5-4-6-10(9)17-14(16)15-18(23(17,2)21(25)26-3)11-7-8-12(20(22)24)13(11)19(15)22/h9-19H,4-8H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,22+,23-/m0/s1
InChIKeyLNDZSDRDRJRABD-VWHVGJOQSA-N
MW354.49 g/mol
LogP3.57
Rot. Bonds1

About methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate

methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate (PubChem CID 98558216) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate
PubChem CID98558216
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Namemethyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H]2[C@@H]3CC[C@H]4C(=O)[C@@]5(C)[C@H]([C@@H]2[C@H]2[C@H]5[C@H]5CCC[C@@H]5[C@@H]21)[C@H]34
InChIInChI=1S/C23H30O3/c1-22-16-9-5-4-6-10(9)17-14(16)15-18(23(17,2)21(25)26-3)11-7-8-12(20(22)24)13(11)19(15)22/h9-19H,4-8H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,22+,23-/m0/s1
InChIKeyLNDZSDRDRJRABD-VWHVGJOQSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate with MolForge

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Related Compounds

dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556575
methyl (1S,2R,3S,4S,5S,6R,9R,10R,11R,12R,13S,14S,15S,19R)-12-hydroxy-13-methyloctacyclo[9.8.0.02,14.03,10.04,13.05,9.06,12.015,19]nonadecane-11-carboxylate
CID 124911261
methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate
CID 98558210
(1R,2S,3S,4S,7S,10R,11S,12R,13S,14R,15S,18R,21R,22S)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
CID 124911580
methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate
CID 11127492
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
dimethyl (1R,2S,3S,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 124794084
dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560
methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate
CID 124920508
methyl 9-oxo-2-azabicyclo[3.3.1]nonane-5-carboxylate
CID 105450661
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
methyl (1R,2R,6S,7R,8S)-8-hydroxy-8-methyltricyclo[5.3.0.02,6]decane-1-carboxylate
CID 102159304

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate?
The IUPAC name of methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate (CID 98558216) is methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate is COC(=O)[C@]1(C)[C@H]2[C@@H]3CC[C@H]4C(=O)[C@@]5(C)[C@H]([C@@H]2[C@H]2[C@H]5[C@H]5CCC[C@@H]5[C@@H]21)[C@H]34.
What is the InChIKey of methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate?
The InChIKey is LNDZSDRDRJRABD-VWHVGJOQSA-N. The full InChI is InChI=1S/C23H30O3/c1-22-16-9-5-4-6-10(9)17-14(16)15-18(23(17,2)21(25)26-3)11-7-8-12(20(22)24)13(11)19(15)22/h9-19H,4-8H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17-,18-,19-,22+,23-/m0/s1.
What are the key properties of methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate?
methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,4R,7R,9R,10R,11S,15S,16S,17S,18S,19S)-9,17-dimethyl-8-oxoheptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecane-17-carboxylate is sourced from PubChem (CID 98558216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).