(17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate

C23H20O4 — CID 139805366

IUPAC(17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate
SMILESCCC(=O)Oc1ccc2c(c1O)CCc1c-2ccc2c1C1CCC(=O)C=C21
InChIInChI=1S/C23H20O4/c1-2-21(25)27-20-10-9-14-13-5-6-17-19-11-12(24)3-4-16(19)22(17)15(13)7-8-18(14)23(20)26/h5-6,9-11,16,26H,2-4,7-8H2,1H3
InChIKeyIWFPUYAFNHNJKN-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.32
Rot. Bonds2

About (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate

(17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate (PubChem CID 139805366) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate.

Molecular Properties

Compound Name(17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate
PubChem CID139805366
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name(17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate
SMILESCCC(=O)Oc1ccc2c(c1O)CCc1c-2ccc2c1C1CCC(=O)C=C21
InChIInChI=1S/C23H20O4/c1-2-21(25)27-20-10-9-14-13-5-6-17-19-11-12(24)3-4-16(19)22(17)15(13)7-8-18(14)23(20)26/h5-6,9-11,16,26H,2-4,7-8H2,1H3
InChIKeyIWFPUYAFNHNJKN-UHFFFAOYSA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate 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 (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate?
The IUPAC name of (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate (CID 139805366) is (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate.
What is the SMILES notation for (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate?
The canonical SMILES for (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate is CCC(=O)Oc1ccc2c(c1O)CCc1c-2ccc2c1C1CCC(=O)C=C21.
What is the InChIKey of (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate?
The InChIKey is IWFPUYAFNHNJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-2-21(25)27-20-10-9-14-13-5-6-17-19-11-12(24)3-4-16(19)22(17)15(13)7-8-18(14)23(20)26/h5-6,9-11,16,26H,2-4,7-8H2,1H3.
What are the key properties of (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate?
(17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate has a molecular weight of 360.41 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-6-oxo-16-pentacyclo[10.8.0.02,9.03,8.013,18]icosa-1(12),2(9),7,10,13(18),14,16-heptaenyl) propanoate is sourced from PubChem (CID 139805366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).