(12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate

C26H24O3 — CID 118083699

IUPAC(12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)-c1c(cc(C)c3c1CCCC3=O)C2(C)C
InChIInChI=1S/C26H24O3/c1-14-12-19-25(18-10-7-11-21(28)23(14)18)24-17-9-6-5-8-16(17)22(29-15(2)27)13-20(24)26(19,3)4/h5-6,8-9,12-13H,7,10-11H2,1-4H3
InChIKeyHIRQMLCFHOJQNT-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.90
Rot. Bonds1

About (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate

(12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate (PubChem CID 118083699) has the molecular formula C26H24O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate.

Molecular Properties

Compound Name(12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate
PubChem CID118083699
Molecular FormulaC26H24O3
Molecular Weight384.48 g/mol
Exact Mass384.17
IUPAC Name(12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate
SMILESCC(=O)Oc1cc2c(c3ccccc13)-c1c(cc(C)c3c1CCCC3=O)C2(C)C
InChIInChI=1S/C26H24O3/c1-14-12-19-25(18-10-7-11-21(28)23(14)18)24-17-9-6-5-8-16(17)22(29-15(2)27)13-20(24)26(19,3)4/h5-6,8-9,12-13H,7,10-11H2,1-4H3
InChIKeyHIRQMLCFHOJQNT-UHFFFAOYSA-N
XLogP5.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate?
The IUPAC name of (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate (CID 118083699) is (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate.
What is the SMILES notation for (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate?
The canonical SMILES for (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate is CC(=O)Oc1cc2c(c3ccccc13)-c1c(cc(C)c3c1CCCC3=O)C2(C)C.
What is the InChIKey of (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate?
The InChIKey is HIRQMLCFHOJQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3/c1-14-12-19-25(18-10-7-11-21(28)23(14)18)24-17-9-6-5-8-16(17)22(29-15(2)27)13-20(24)26(19,3)4/h5-6,8-9,12-13H,7,10-11H2,1-4H3.
What are the key properties of (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate?
(12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate has a molecular weight of 384.48 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12,12,15-trimethyl-17-oxo-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaenyl) acetate is sourced from PubChem (CID 118083699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).