1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone

C23H36O2 — CID 167490657

IUPAC1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
SMILESCC[C@]12CC[C@H]3[C@@H](C[C@@H](OC)C45C[C@H]4CC[C@]35C)[C@@H]1CC[C@@H]2C(C)=O
InChIInChI=1S/C23H36O2/c1-5-22-11-9-18-16(19(22)7-6-17(22)14(2)24)12-20(25-4)23-13-15(23)8-10-21(18,23)3/h15-20H,5-13H2,1-4H3/t15-,16-,17-,18+,19+,20-,21-,22-,23?/m1/s1
InChIKeyIEOWJTZJMLSMLI-KHVHKFBQSA-N
MW344.54 g/mol
LogP5.25
Rot. Bonds3

About 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone

1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone (PubChem CID 167490657) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
PubChem CID167490657
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
SMILESCC[C@]12CC[C@H]3[C@@H](C[C@@H](OC)C45C[C@H]4CC[C@]35C)[C@@H]1CC[C@@H]2C(C)=O
InChIInChI=1S/C23H36O2/c1-5-22-11-9-18-16(19(22)7-6-17(22)14(2)24)12-20(25-4)23-13-15(23)8-10-21(18,23)3/h15-20H,5-13H2,1-4H3/t15-,16-,17-,18+,19+,20-,21-,22-,23?/m1/s1
InChIKeyIEOWJTZJMLSMLI-KHVHKFBQSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone with MolForge

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Related Compounds

[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671
[(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576103
[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576105
1-[(1S,2R,5R,7R,8S,10S,11R,14R,15S)-8-hydroxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 125036111
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576
methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate
CID 101349282
[(2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-5-en-3-yl] acetate
CID 25090376
(4R)-4-[(1S,2R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentanoic acid
CID 66861137
(1S,2R,8R,10R,11S,15S)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 102484521
(1S,2R,5R,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-iodopropan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11070488
(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
CID 169312068
(2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptanoic acid
CID 23583066

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone?
The IUPAC name of 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone (CID 167490657) is 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone?
The canonical SMILES for 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone is CC[C@]12CC[C@H]3[C@@H](C[C@@H](OC)C45C[C@H]4CC[C@]35C)[C@@H]1CC[C@@H]2C(C)=O.
What is the InChIKey of 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone?
The InChIKey is IEOWJTZJMLSMLI-KHVHKFBQSA-N. The full InChI is InChI=1S/C23H36O2/c1-5-22-11-9-18-16(19(22)7-6-17(22)14(2)24)12-20(25-4)23-13-15(23)8-10-21(18,23)3/h15-20H,5-13H2,1-4H3/t15-,16-,17-,18+,19+,20-,21-,22-,23?/m1/s1.
What are the key properties of 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone?
1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone has a molecular weight of 344.54 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone is sourced from PubChem (CID 167490657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).