[2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate

C25H30O5 — CID 57128322

IUPAC[2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
SMILESCCC(=O)OCC(=O)C1=C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C25H30O5/c1-5-21(29)30-13-20(28)22-14(2)10-18-17-7-6-15-11-16(26)8-9-24(15,3)23(17)19(27)12-25(18,22)4/h8-9,11,17-18,23H,5-7,10,12-13H2,1-4H3/t17-,18-,23+,24-,25-/m0/s1
InChIKeyFSOZHONELURTML-DUENCVSESA-N
MW410.51 g/mol
LogP3.92
Rot. Bonds4

About [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate

[2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate (PubChem CID 57128322) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate.

Molecular Properties

Compound Name[2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
PubChem CID57128322
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name[2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
SMILESCCC(=O)OCC(=O)C1=C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C25H30O5/c1-5-21(29)30-13-20(28)22-14(2)10-18-17-7-6-15-11-16(26)8-9-24(15,3)23(17)19(27)12-25(18,22)4/h8-9,11,17-18,23H,5-7,10,12-13H2,1-4H3/t17-,18-,23+,24-,25-/m0/s1
InChIKeyFSOZHONELURTML-DUENCVSESA-N
XLogP3.92
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 71749276
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22814047
(8S,9S,10R,13S,14S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 154126392
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]acetic acid
CID 70578945
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-aminopentanoate
CID 171573312
[2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-propoxycarbonyloxy-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 22814073
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-aminohexanoate;hydrochloride
CID 171573407
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
(8S,9S,10R,13S,14S,17S)-17-[2-(methoxymethoxy)acetyl]-10,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 151578808
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 124901373
[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22814070

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate?
The IUPAC name of [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate (CID 57128322) is [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate.
What is the SMILES notation for [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate?
The canonical SMILES for [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate is CCC(=O)OCC(=O)C1=C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate?
The InChIKey is FSOZHONELURTML-DUENCVSESA-N. The full InChI is InChI=1S/C25H30O5/c1-5-21(29)30-13-20(28)22-14(2)10-18-17-7-6-15-11-16(26)8-9-24(15,3)23(17)19(27)12-25(18,22)4/h8-9,11,17-18,23H,5-7,10,12-13H2,1-4H3/t17-,18-,23+,24-,25-/m0/s1.
What are the key properties of [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate?
[2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate has a molecular weight of 410.51 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(8S,9S,10R,13S,14S)-10,13,16-trimethyl-3,11-dioxo-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate is sourced from PubChem (CID 57128322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).