methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C29H40O3 — CID 54583914

IUPACmethyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@]12C)C(=O)[C@H]4CCc1ccccc1
InChIInChI=1S/C29H40O3/c1-26-15-8-16-27(2,25(31)32-4)28(26,3)17-18-29-19-21(12-14-23(26)29)22(24(29)30)13-11-20-9-6-5-7-10-20/h5-7,9-10,21-23H,8,11-19H2,1-4H3/t21-,22+,23+,26+,27+,28+,29-/m1/s1
InChIKeyFJSOYLCPMQPEBO-XWDLSYDWSA-N
MW436.64 g/mol
LogP6.39
Rot. Bonds4

About methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 54583914) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID54583914
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Namemethyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@]12C)C(=O)[C@H]4CCc1ccccc1
InChIInChI=1S/C29H40O3/c1-26-15-8-16-27(2,25(31)32-4)28(26,3)17-18-29-19-21(12-14-23(26)29)22(24(29)30)13-11-20-9-6-5-7-10-20/h5-7,9-10,21-23H,8,11-19H2,1-4H3/t21-,22+,23+,26+,27+,28+,29-/m1/s1
InChIKeyFJSOYLCPMQPEBO-XWDLSYDWSA-N
XLogP6.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 54583914) is methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@]12C)C(=O)[C@H]4CCc1ccccc1.
What is the InChIKey of methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is FJSOYLCPMQPEBO-XWDLSYDWSA-N. The full InChI is InChI=1S/C29H40O3/c1-26-15-8-16-27(2,25(31)32-4)28(26,3)17-18-29-19-21(12-14-23(26)29)22(24(29)30)13-11-20-9-6-5-7-10-20/h5-7,9-10,21-23H,8,11-19H2,1-4H3/t21-,22+,23+,26+,27+,28+,29-/m1/s1.
What are the key properties of methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 436.64 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 54583914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).