2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol

C29H44O3 — CID 138625353

IUPAC2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol
SMILESCCOc1ccc2c3c1C[C@@H]1C(OC)[C@H](C(C)(O)C(C)(C)C)C[C@@]4(CC)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C29H44O3/c1-8-28-17-22(27(6,30)26(3,4)5)25(31-7)21-16-20-23(32-9-2)13-12-18-15-19(28)11-10-14-29(21,28)24(18)20/h12-13,19,21-22,25,30H,8-11,14-17H2,1-7H3/t19-,21+,22+,25?,27?,28-,29-/m0/s1
InChIKeyYCUSFIVGAUCLGE-DMSPGFIGSA-N
MW440.67 g/mol
LogP6.08
Rot. Bonds5

About 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol

2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol (PubChem CID 138625353) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol
PubChem CID138625353
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol
SMILESCCOc1ccc2c3c1C[C@@H]1C(OC)[C@H](C(C)(O)C(C)(C)C)C[C@@]4(CC)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C29H44O3/c1-8-28-17-22(27(6,30)26(3,4)5)25(31-7)21-16-20-23(32-9-2)13-12-18-15-19(28)11-10-14-29(21,28)24(18)20/h12-13,19,21-22,25,30H,8-11,14-17H2,1-7H3/t19-,21+,22+,25?,27?,28-,29-/m0/s1
InChIKeyYCUSFIVGAUCLGE-DMSPGFIGSA-N
XLogP6.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol (CID 138625353) is 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol is CCOc1ccc2c3c1C[C@@H]1C(OC)[C@H](C(C)(O)C(C)(C)C)C[C@@]4(CC)[C@@H](CCC[C@@]314)C2.
What is the InChIKey of 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol?
The InChIKey is YCUSFIVGAUCLGE-DMSPGFIGSA-N. The full InChI is InChI=1S/C29H44O3/c1-8-28-17-22(27(6,30)26(3,4)5)25(31-7)21-16-20-23(32-9-2)13-12-18-15-19(28)11-10-14-29(21,28)24(18)20/h12-13,19,21-22,25,30H,8-11,14-17H2,1-7H3/t19-,21+,22+,25?,27?,28-,29-/m0/s1.
What are the key properties of 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol?
2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol has a molecular weight of 440.67 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,13S,15R,17S)-10-ethoxy-17-ethyl-14-methoxy-15-pentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trienyl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 138625353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).