[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C21H30O5 — CID 118580426

IUPAC[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H]2[C@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H30O5/c1-11(22)26-19-18(25)10-15-13-9-17(24)16-8-12(23)4-6-20(16,2)14(13)5-7-21(15,19)3/h12-16,19,23H,4-10H2,1-3H3/t12-,13-,14+,15+,16-,19+,20-,21+/m0/s1
InChIKeyJAZQXWZFVSBBSZ-ZHNYIOMMSA-N
MW362.47 g/mol
LogP2.68
Rot. Bonds1

About [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 118580426) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID118580426
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)C[C@@H]2[C@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H30O5/c1-11(22)26-19-18(25)10-15-13-9-17(24)16-8-12(23)4-6-20(16,2)14(13)5-7-21(15,19)3/h12-16,19,23H,4-10H2,1-3H3/t12-,13-,14+,15+,16-,19+,20-,21+/m0/s1
InChIKeyJAZQXWZFVSBBSZ-ZHNYIOMMSA-N
XLogP2.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 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

[(3S,5S,8S,9R,10R,13R,14R,17S)-3,10,13-trimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580236
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
[(3S,4R,5R,8S,9R,10R,13R,14R,17S)-3,4,10,13-tetramethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 118580237
(8S,9S,10R,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,16-dione
CID 118574686
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154186895
[(3S,3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,8-dimethyl-2-oxo-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-3-yl] acetate
CID 90450669
(10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123375532
(17-acetyloxy-4-methoxy-13-methyl-16-oxo-2,3,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123359784
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57176935
[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 118580426) is [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1C(=O)C[C@@H]2[C@H]3CC(=O)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is JAZQXWZFVSBBSZ-ZHNYIOMMSA-N. The full InChI is InChI=1S/C21H30O5/c1-11(22)26-19-18(25)10-15-13-9-17(24)16-8-12(23)4-6-20(16,2)14(13)5-7-21(15,19)3/h12-16,19,23H,4-10H2,1-3H3/t12-,13-,14+,15+,16-,19+,20-,21+/m0/s1.
What are the key properties of [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 362.47 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-6,16-dioxo-2,3,4,5,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 118580426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).