[(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

C24H32O4 — CID 70386017

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]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[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/C24H32O4/c1-13-10-17(26)11-16-6-7-18-20(24(13,16)5)8-9-23(4)21(27)12-19(22(18)23)14(2)28-15(3)25/h10-11,14,18-20,22H,6-9,12H2,1-5H3/t14-,18+,19-,20-,22+,23+,24-/m0/s1
InChIKeyGXYJAGUFGZJWKW-GEDIHUBRSA-N
MW384.52 g/mol
LogP4.43
Rot. Bonds2

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]ethyl] 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]ethyl] acetate (PubChem CID 70386017) has the molecular formula C24H32O4 and a molecular weight of 384.52 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]ethyl] 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]ethyl] acetate
PubChem CID70386017
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
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]ethyl] acetate
SMILESCC(=O)O[C@@H](C)[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/C24H32O4/c1-13-10-17(26)11-16-6-7-18-20(24(13,16)5)8-9-23(4)21(27)12-19(22(18)23)14(2)28-15(3)25/h10-11,14,18-20,22H,6-9,12H2,1-5H3/t14-,18+,19-,20-,22+,23+,24-/m0/s1
InChIKeyGXYJAGUFGZJWKW-GEDIHUBRSA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.43
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]ethyl] acetate with MolForge

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Related Compounds

[(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
[(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
[(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
[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,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
[(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
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
(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
[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
[(1S)-1-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 124923055
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxypropanoyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] acetate
CID 174646733
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

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]ethyl] 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]ethyl] acetate (CID 70386017) 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]ethyl] 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]ethyl] 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]ethyl] acetate is CC(=O)O[C@@H](C)[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]ethyl] acetate?
The InChIKey is GXYJAGUFGZJWKW-GEDIHUBRSA-N. The full InChI is InChI=1S/C24H32O4/c1-13-10-17(26)11-16-6-7-18-20(24(13,16)5)8-9-23(4)21(27)12-19(22(18)23)14(2)28-15(3)25/h10-11,14,18-20,22H,6-9,12H2,1-5H3/t14-,18+,19-,20-,22+,23+,24-/m0/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]ethyl] 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]ethyl] acetate has a molecular weight of 384.52 g/mol, XLogP of 4.43, 2 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]ethyl] acetate is sourced from PubChem (CID 70386017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).