methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate

C23H34O3 — CID 14053285

IUPACmethyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O3/c1-13(20(25)26-4)16-5-6-17-15-11-19(24)23-12-14(23)7-10-22(23,3)18(15)8-9-21(16,17)2/h13-18H,5-12H2,1-4H3/t13-,14+,15-,16+,17-,18-,21+,22+,23-/m0/s1
InChIKeyJGWROPWUWAOWER-OTUSMCIRSA-N
MW358.52 g/mol
LogP4.63
Rot. Bonds2

About methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate

methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate (PubChem CID 14053285) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate
PubChem CID14053285
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namemethyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34O3/c1-13(20(25)26-4)16-5-6-17-15-11-19(24)23-12-14(23)7-10-22(23,3)18(15)8-9-21(16,17)2/h13-18H,5-12H2,1-4H3/t13-,14+,15-,16+,17-,18-,21+,22+,23-/m0/s1
InChIKeyJGWROPWUWAOWER-OTUSMCIRSA-N
XLogP4.63
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 ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione
CID 102373382
(1S,2R,5R,7R,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 15252481
(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4R)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239301
(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S,3R,4S)-3,4,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 23239302
(1S,2R,5S,7R,10S,11S,14R,15S)-14-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(2S)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-one
CID 18634624
methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 56992432
methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 125031623
methyl 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate
CID 3401652
methyl (2S)-2-[(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 146651708
methyl (2S)-2-[(3R,5R,8S,9S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 125031592
methyl (2R)-2-[(3R,5R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 125029545
methyl (2R)-2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 99601219

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate?
The IUPAC name of methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate (CID 14053285) is methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate is COC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate?
The InChIKey is JGWROPWUWAOWER-OTUSMCIRSA-N. The full InChI is InChI=1S/C23H34O3/c1-13(20(25)26-4)16-5-6-17-15-11-19(24)23-12-14(23)7-10-22(23,3)18(15)8-9-21(16,17)2/h13-18H,5-12H2,1-4H3/t13-,14+,15-,16+,17-,18-,21+,22+,23-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate?
methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate has a molecular weight of 358.52 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanoate is sourced from PubChem (CID 14053285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).