(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate

C23H30O5 — CID 534511

IUPAC(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate
SMILESCC(=O)OCC12CCC(=O)C(C)(C)C1=CC(=O)C1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C23H30O5/c1-13(24)28-12-23-10-8-18(26)21(2,3)17(23)11-16(25)20-14-5-6-19(27)22(14,4)9-7-15(20)23/h11,14-15,20H,5-10,12H2,1-4H3
InChIKeyADYJFSJZIVWTQO-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.45
Rot. Bonds2

About (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate

(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate (PubChem CID 534511) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate.

Molecular Properties

Compound Name(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate
PubChem CID534511
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate
SMILESCC(=O)OCC12CCC(=O)C(C)(C)C1=CC(=O)C1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C23H30O5/c1-13(24)28-12-23-10-8-18(26)21(2,3)17(23)11-16(25)20-14-5-6-19(27)22(14,4)9-7-15(20)23/h11,14-15,20H,5-10,12H2,1-4H3
InChIKeyADYJFSJZIVWTQO-UHFFFAOYSA-N
XLogP3.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate 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

[(8R,9S,10R,13S,14S)-10-methyl-7,17-dioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 141339357
[(6S,8R,9S,10S,13S,14S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70583829
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628871
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22294313
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
ethyl (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67170522
[(1R,8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70585072
(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 25154197
2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 11811125
methyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10286773
(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione
CID 88861531

Frequently Asked Questions

What is the IUPAC name of (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate?
The IUPAC name of (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate (CID 534511) is (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate.
What is the SMILES notation for (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate?
The canonical SMILES for (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate is CC(=O)OCC12CCC(=O)C(C)(C)C1=CC(=O)C1C3CCC(=O)C3(C)CCC12.
What is the InChIKey of (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate?
The InChIKey is ADYJFSJZIVWTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-13(24)28-12-23-10-8-18(26)21(2,3)17(23)11-16(25)20-14-5-6-19(27)22(14,4)9-7-15(20)23/h11,14-15,20H,5-10,12H2,1-4H3.
What are the key properties of (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate?
(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate has a molecular weight of 386.49 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate is sourced from PubChem (CID 534511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).