[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate

C25H34O4 — CID 70386200

IUPAC[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate
SMILESCC[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C25H34O4/c1-6-21(29-15(3)26)19-13-22(28)24(4)10-9-20-18(23(19)24)8-7-16-12-17(27)11-14(2)25(16,20)5/h11-12,18-21,23H,6-10,13H2,1-5H3/t18-,19+,20+,21+,23-,24-,25+/m1/s1
InChIKeyFRURJKMLHLPTLX-SQKVGGNRSA-N
MW398.54 g/mol
LogP4.82
Rot. Bonds3

About [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate

[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate (PubChem CID 70386200) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate
PubChem CID70386200
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate
SMILESCC[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C25H34O4/c1-6-21(29-15(3)26)19-13-22(28)24(4)10-9-20-18(23(19)24)8-7-16-12-17(27)11-14(2)25(16,20)5/h11-12,18-21,23H,6-10,13H2,1-5H3/t18-,19+,20+,21+,23-,24-,25+/m1/s1
InChIKeyFRURJKMLHLPTLX-SQKVGGNRSA-N
XLogP4.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate with MolForge

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Related Compounds

[(1R)-2-methoxy-1-[(8R,9S,10S,13S,14R,15S)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 15612270
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 70386017
[2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate
CID 56610783
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate
CID 70386172
[(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70388100
[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 70386157
1-[(15S)-1,10-dimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl]butan-2-yl acetate
CID 10111490
[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57304214
(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22875424
1-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 23320166
4-[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 22827681
[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-(diethylamino)pentanoate;hydrochloride
CID 70504673

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate?
The IUPAC name of [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate (CID 70386200) is [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate.
What is the SMILES notation for [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate?
The canonical SMILES for [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate is CC[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12.
What is the InChIKey of [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate?
The InChIKey is FRURJKMLHLPTLX-SQKVGGNRSA-N. The full InChI is InChI=1S/C25H34O4/c1-6-21(29-15(3)26)19-13-22(28)24(4)10-9-20-18(23(19)24)8-7-16-12-17(27)11-14(2)25(16,20)5/h11-12,18-21,23H,6-10,13H2,1-5H3/t18-,19+,20+,21+,23-,24-,25+/m1/s1.
What are the key properties of [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate?
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate has a molecular weight of 398.54 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate is sourced from PubChem (CID 70386200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).