[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate

C25H32O4 — CID 123963536

IUPAC[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
SMILESCC(=O)OCC(=O)C12CC1(C)CC1C3CCC4=CC(=O)CCC4(C)C3=CCC12C
InChIInChI=1S/C25H32O4/c1-15(26)29-13-21(28)25-14-22(25,2)12-20-18-6-5-16-11-17(27)7-9-23(16,3)19(18)8-10-24(20,25)4/h8,11,18,20H,5-7,9-10,12-14H2,1-4H3
InChIKeyYWOBDWZNMJPWIE-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.58
Rot. Bonds3

About [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate

[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate (PubChem CID 123963536) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
PubChem CID123963536
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
SMILESCC(=O)OCC(=O)C12CC1(C)CC1C3CCC4=CC(=O)CCC4(C)C3=CCC12C
InChIInChI=1S/C25H32O4/c1-15(26)29-13-21(28)25-14-22(25,2)12-20-18-6-5-16-11-17(27)7-9-23(16,3)19(18)8-10-24(20,25)4/h8,11,18,20H,5-7,9-10,12-14H2,1-4H3
InChIKeyYWOBDWZNMJPWIE-UHFFFAOYSA-N
XLogP4.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate with MolForge

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Related Compounds

[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271735
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate
CID 77430504
[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 68642515
[(8S,10S,13S,14S,17S)-17-(2-iodoacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694563
[(8S,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-iodobenzoate
CID 22815221
4-oxo-4-[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethoxy]butanoic acid
CID 77431203
(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89458780
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
acetyl 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 90980285

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate?
The IUPAC name of [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate (CID 123963536) is [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate.
What is the SMILES notation for [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate?
The canonical SMILES for [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate is CC(=O)OCC(=O)C12CC1(C)CC1C3CCC4=CC(=O)CCC4(C)C3=CCC12C.
What is the InChIKey of [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate?
The InChIKey is YWOBDWZNMJPWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-15(26)29-13-21(28)25-14-22(25,2)12-20-18-6-5-16-11-17(27)7-9-23(16,3)19(18)8-10-24(20,25)4/h8,11,18,20H,5-7,9-10,12-14H2,1-4H3.
What are the key properties of [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate?
[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate has a molecular weight of 396.53 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate is sourced from PubChem (CID 123963536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).