[(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate

C23H34O3 — CID 99578133

IUPAC[(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC[C@@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H34O3/c1-14(24)23(26-15(2)25)12-8-19-17-6-11-22-13-16(22)5-9-20(22,3)18(17)7-10-21(19,23)4/h16-19H,5-13H2,1-4H3/t16-,17-,18+,19+,20-,21+,22-,23+/m1/s1
InChIKeyKTDCVTGLYJBIFI-GTOCWNLFSA-N
MW358.52 g/mol
LogP4.92
Rot. Bonds2

About [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate

[(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate (PubChem CID 99578133) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
PubChem CID99578133
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name[(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC[C@@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H34O3/c1-14(24)23(26-15(2)25)12-8-19-17-6-11-22-13-16(22)5-9-20(22,3)18(17)7-10-21(19,23)4/h16-19H,5-13H2,1-4H3/t16-,17-,18+,19+,20-,21+,22-,23+/m1/s1
InChIKeyKTDCVTGLYJBIFI-GTOCWNLFSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate with MolForge

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Related Compounds

1-[(5R)-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 45043921
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(6R,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124514831
[(13S,17R)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45357920
[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
CID 67675155
[(1S,2S,3R,5R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadecanyl] acetate
CID 70218201
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate?
The IUPAC name of [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate (CID 99578133) is [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate.
What is the SMILES notation for [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate?
The canonical SMILES for [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC[C@@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate?
The InChIKey is KTDCVTGLYJBIFI-GTOCWNLFSA-N. The full InChI is InChI=1S/C23H34O3/c1-14(24)23(26-15(2)25)12-8-19-17-6-11-22-13-16(22)5-9-20(22,3)18(17)7-10-21(19,23)4/h16-19H,5-13H2,1-4H3/t16-,17-,18+,19+,20-,21+,22-,23+/m1/s1.
What are the key properties of [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate?
[(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate has a molecular weight of 358.52 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate is sourced from PubChem (CID 99578133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).