[(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate

C21H26O5 — CID 23266962

IUPAC[(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@]2(C)C3CC[C@]4(C)C(=O)CCC4=C3CC[C@@]12O
InChIInChI=1S/C21H26O5/c1-12(22)26-18-7-6-17(24)20(3)15-9-10-19(2)14(4-5-16(19)23)13(15)8-11-21(18,20)25/h6-7,15,18,25H,4-5,8-11H2,1-3H3/t15?,18-,19-,20-,21+/m0/s1
InChIKeyDCGJIJDVLYORMW-KGZQWFCHSA-N
MW358.43 g/mol
LogP2.66
Rot. Bonds1

About [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate

[(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate (PubChem CID 23266962) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
PubChem CID23266962
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@]2(C)C3CC[C@]4(C)C(=O)CCC4=C3CC[C@@]12O
InChIInChI=1S/C21H26O5/c1-12(22)26-18-7-6-17(24)20(3)15-9-10-19(2)14(4-5-16(19)23)13(15)8-11-21(18,20)25/h6-7,15,18,25H,4-5,8-11H2,1-3H3/t15?,18-,19-,20-,21+/m0/s1
InChIKeyDCGJIJDVLYORMW-KGZQWFCHSA-N
XLogP2.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate with MolForge

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Related Compounds

(5R,9R,10S,13S)-10,13-dimethyl-2,4,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 169433593
[(1S,5S)-5-hydroxy-5-[(1S)-1-hydroxypentadecyl]-4-oxocyclopent-2-en-1-yl] acetate
CID 162967007
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
[(1S,2R,6S,7S,9R,11R,12R,15S,16R)-15-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 163047876
(9S,10S,13S)-10-(hydroxymethyl)-13-methyl-2,9,11,12,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54385918
(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 540973
[(2R,6R,7S,9R,12R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] acetate
CID 140961682
4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one
CID 15668931
[(4E)-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 143547378
[6-acetyloxy-15-[1-hydroxy-1-(4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
CID 162960767
[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate
CID 11074972
[(1R,5R,6S,8R,11R)-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] acetate
CID 15906467

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
The IUPAC name of [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate (CID 23266962) is [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate.
What is the SMILES notation for [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
The canonical SMILES for [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate is CC(=O)O[C@H]1C=CC(=O)[C@]2(C)C3CC[C@]4(C)C(=O)CCC4=C3CC[C@@]12O.
What is the InChIKey of [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
The InChIKey is DCGJIJDVLYORMW-KGZQWFCHSA-N. The full InChI is InChI=1S/C21H26O5/c1-12(22)26-18-7-6-17(24)20(3)15-9-10-19(2)14(4-5-16(19)23)13(15)8-11-21(18,20)25/h6-7,15,18,25H,4-5,8-11H2,1-3H3/t15?,18-,19-,20-,21+/m0/s1.
What are the key properties of [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate?
[(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate has a molecular weight of 358.43 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,10R,13S)-5-hydroxy-10,13-dimethyl-1,17-dioxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate is sourced from PubChem (CID 23266962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).