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

C24H36O5 — CID 166842939

IUPAC[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CCC2C3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C
InChIInChI=1S/C24H36O5/c1-14(25)29-13-20(28)18-6-5-17-16-8-9-22(2)11-15(26)7-10-24(22,4)21(16)19(27)12-23(17,18)3/h15-18,21,26H,5-13H2,1-4H3/t15-,16?,17?,18-,21?,22+,23+,24-/m1/s1
InChIKeyZPXOSTUCDWWXII-UXDQRIKHSA-N
MW404.55 g/mol
LogP3.71
Rot. Bonds3

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

[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 166842939) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID166842939
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1CCC2C3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C
InChIInChI=1S/C24H36O5/c1-14(25)29-13-20(28)18-6-5-17-16-8-9-22(2)11-15(26)7-10-24(22,4)21(16)19(27)12-23(17,18)3/h15-18,21,26H,5-13H2,1-4H3/t15-,16?,17?,18-,21?,22+,23+,24-/m1/s1
InChIKeyZPXOSTUCDWWXII-UXDQRIKHSA-N
XLogP3.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[(3R,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124514936
(1S,2S,5S,9R,12S,13R,16R,18R)-16-hydroxy-6,13,18-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-6-en-11-one
CID 99575992
17-(2-bromoacetyl)-3,17-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
CID 3754972
acetyloxymethyl (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733135
[2-[(3R,5S,8S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125031081
[2-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11617759
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
[2-[(1S,2R,6S,8S,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 10960075
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355261
4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione
CID 86734285

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 166842939) is [2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1CCC2C3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C.
What is the InChIKey of [2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is ZPXOSTUCDWWXII-UXDQRIKHSA-N. The full InChI is InChI=1S/C24H36O5/c1-14(25)29-13-20(28)18-6-5-17-16-8-9-22(2)11-15(26)7-10-24(22,4)21(16)19(27)12-23(17,18)3/h15-18,21,26H,5-13H2,1-4H3/t15-,16?,17?,18-,21?,22+,23+,24-/m1/s1.
What are the key properties of [2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 404.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5S,10R,13S,17S)-3-hydroxy-5,10,13-trimethyl-11-oxo-2,3,4,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 166842939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).