[(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

C23H34O4 — CID 125030671

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@H]2[C@H]3CC[C@@H](OC(C)=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C23H34O4/c1-13(24)26-19-6-5-17-16-11-20(27-14(2)25)23-12-15(23)7-10-22(23,4)18(16)8-9-21(17,19)3/h15-20H,5-12H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22-,23+/m1/s1
InChIKeyIAAONRVTBJWTGZ-WARVOEEKSA-N
MW374.52 g/mol
LogP4.50
Rot. Bonds2

About [(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

[(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 (PubChem CID 125030671) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID125030671
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@H]2[C@H]3CC[C@@H](OC(C)=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C23H34O4/c1-13(24)26-19-6-5-17-16-11-20(27-14(2)25)23-12-15(23)7-10-22(23,4)18(16)8-9-21(17,19)3/h15-20H,5-12H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22-,23+/m1/s1
InChIKeyIAAONRVTBJWTGZ-WARVOEEKSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate
CID 627019
[(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
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
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
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478
[(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate
CID 10982621
[(1R,2S,4S,6S,7S,10S,11R,17R)-17-methoxy-7,11-dimethyl-6-hexacyclo[8.8.0.02,4.02,7.011,16.014,16]octadecanyl] acetate
CID 70007960

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@H]2[C@H]3CC[C@@H](OC(C)=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312.
What is the InChIKey of [(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?
The InChIKey is IAAONRVTBJWTGZ-WARVOEEKSA-N. The full InChI is InChI=1S/C23H34O4/c1-13(24)26-19-6-5-17-16-11-20(27-14(2)25)23-12-15(23)7-10-22(23,4)18(16)8-9-21(17,19)3/h15-20H,5-12H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 374.52 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 125030671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).