[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate

C21H28O3 — CID 90470925

IUPAC[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45C=CC(=O)[C@H]4[C@@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O3/c1-12(22)24-17-5-4-14-13-6-10-21-11-8-16(23)18(21)20(21,3)15(13)7-9-19(14,17)2/h8,11,13-15,17-18H,4-7,9-10H2,1-3H3/t13-,14-,15-,17-,18-,19-,20+,21-/m0/s1
InChIKeyWDDGURCCZNRQDK-JCGLPCRQSA-N
MW328.45 g/mol
LogP3.92
Rot. Bonds1

About [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate

[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate (PubChem CID 90470925) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate
PubChem CID90470925
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45C=CC(=O)[C@H]4[C@@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O3/c1-12(22)24-17-5-4-14-13-6-10-21-11-8-16(23)18(21)20(21,3)15(13)7-9-19(14,17)2/h8,11,13-15,17-18H,4-7,9-10H2,1-3H3/t13-,14-,15-,17-,18-,19-,20+,21-/m0/s1
InChIKeyWDDGURCCZNRQDK-JCGLPCRQSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate with MolForge

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Related Compounds

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[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
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[(4R,5S,8R,9S,10R,13S,14S,17R)-2,2,4-trifluoro-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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[(4R,5R,8R,9S,10R,13S,14S,17S)-2,2,4-trifluoro-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate?
The IUPAC name of [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate (CID 90470925) is [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate.
What is the SMILES notation for [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate?
The canonical SMILES for [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45C=CC(=O)[C@H]4[C@@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate?
The InChIKey is WDDGURCCZNRQDK-JCGLPCRQSA-N. The full InChI is InChI=1S/C21H28O3/c1-12(22)24-17-5-4-14-13-6-10-21-11-8-16(23)18(21)20(21,3)15(13)7-9-19(14,17)2/h8,11,13-15,17-18H,4-7,9-10H2,1-3H3/t13-,14-,15-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate?
[(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate has a molecular weight of 328.45 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,7S,10R,11S,14S,15S)-2,15-dimethyl-4-oxo-14-pentacyclo[8.7.0.02,7.03,7.011,15]heptadec-5-enyl] acetate is sourced from PubChem (CID 90470925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).