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

C23H36O5 — CID 118186233

IUPAC[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C23H36O5/c1-13(25)28-21-11-23(3)14(10-19(21)26)4-5-15-16-6-7-18(20(27)12-24)22(16,2)9-8-17(15)23/h14-19,21,24,26H,4-12H2,1-3H3/t14-,15-,16-,17-,18+,19-,21-,22-,23-/m0/s1
InChIKeyVTFNTJIIFXQIKS-WDIWWZPHSA-N
MW392.54 g/mol
LogP3.11
Rot. Bonds3

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

[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 118186233) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID118186233
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C23H36O5/c1-13(25)28-21-11-23(3)14(10-19(21)26)4-5-15-16-6-7-18(20(27)12-24)22(16,2)9-8-17(15)23/h14-19,21,24,26H,4-12H2,1-3H3/t14-,15-,16-,17-,18+,19-,21-,22-,23-/m0/s1
InChIKeyVTFNTJIIFXQIKS-WDIWWZPHSA-N
XLogP3.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67837543
2-hydroxy-1-[(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]ethanone
CID 10125848
[17-(2-hydroxyacetyl)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 118159865
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
2-hydroxy-1-[(3R,5S,9S,14S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251779
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-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 99571723
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-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 125029952
[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
1-[(3S,5S,8R,9R,10R,11R,13R,14R,17R)-3,11-dihydroxy-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-hydroxyethanone
CID 133126714
[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
[(3S,5R,8S,9R,10S,11R,13S,14S,17S)-11-acetyloxy-17-(2-hydroxyacetyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70355356
[(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 70356011

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (CID 118186233) is [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]32)C[C@@H]1O.
What is the InChIKey of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is VTFNTJIIFXQIKS-WDIWWZPHSA-N. The full InChI is InChI=1S/C23H36O5/c1-13(25)28-21-11-23(3)14(10-19(21)26)4-5-15-16-6-7-18(20(27)12-24)22(16,2)9-8-17(15)23/h14-19,21,24,26H,4-12H2,1-3H3/t14-,15-,16-,17-,18+,19-,21-,22-,23-/m0/s1.
What are the key properties of [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 392.54 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 118186233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).