[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate

C25H34O5 — CID 163978970

IUPAC[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate
SMILESC=C1C2CCC3C4(C(=O)C1(O)[C@H]24)C(OC(=O)CCC)C[C@@H]1C(C)(C)C(=O)CC[C@@]31C
InChIInChI=1S/C25H34O5/c1-6-7-19(27)30-18-12-16-22(3,4)17(26)10-11-23(16,5)15-9-8-14-13(2)25(29)20(14)24(15,18)21(25)28/h14-16,18,20,29H,2,6-12H2,1,3-5H3/t14?,15?,16-,18?,20-,23+,24?,25?/m1/s1
InChIKeySWRFNXWAAUIFTM-MNIDBAANSA-N
MW414.54 g/mol
LogP3.63
Rot. Bonds3

About [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate

[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate (PubChem CID 163978970) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate.

Molecular Properties

Compound Name[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate
PubChem CID163978970
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate
SMILESC=C1C2CCC3C4(C(=O)C1(O)[C@H]24)C(OC(=O)CCC)C[C@@H]1C(C)(C)C(=O)CC[C@@]31C
InChIInChI=1S/C25H34O5/c1-6-7-19(27)30-18-12-16-22(3,4)17(26)10-11-23(16,5)15-9-8-14-13(2)25(29)20(14)24(15,18)21(25)28/h14-16,18,20,29H,2,6-12H2,1,3-5H3/t14?,15?,16-,18?,20-,23+,24?,25?/m1/s1
InChIKeySWRFNXWAAUIFTM-MNIDBAANSA-N
XLogP3.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate 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

[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 156620293
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate
CID 59863867
(2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione
CID 134353353
methyl (2S,4aS,4bS,5S,6aR,10aS,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 125038282
4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione
CID 162867887
[(9S,14R)-8-amino-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 144740672
(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162841876
(1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
CID 118721566
[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
CID 22832373
(2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene
CID 143148870
methyl (1S,8S,12R)-19-acetyloxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate
CID 16758085

Frequently Asked Questions

What is the IUPAC name of [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate?
The IUPAC name of [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate (CID 163978970) is [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate.
What is the SMILES notation for [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate?
The canonical SMILES for [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate is C=C1C2CCC3C4(C(=O)C1(O)[C@H]24)C(OC(=O)CCC)C[C@@H]1C(C)(C)C(=O)CC[C@@]31C.
What is the InChIKey of [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate?
The InChIKey is SWRFNXWAAUIFTM-MNIDBAANSA-N. The full InChI is InChI=1S/C25H34O5/c1-6-7-19(27)30-18-12-16-22(3,4)17(26)10-11-23(16,5)15-9-8-14-13(2)25(29)20(14)24(15,18)21(25)28/h14-16,18,20,29H,2,6-12H2,1,3-5H3/t14?,15?,16-,18?,20-,23+,24?,25?/m1/s1.
What are the key properties of [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate?
[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate has a molecular weight of 414.54 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate is sourced from PubChem (CID 163978970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).