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

C23H30O6 — CID 129441195

IUPAC[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C
InChIInChI=1S/C23H30O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-18,20,24,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-/m1/s1
InChIKeyYCEQGEMYOUCHON-LDDHNZGVSA-N
MW402.49 g/mol
LogP2.13
Rot. Bonds3

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

[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 129441195) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID129441195
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C
InChIInChI=1S/C23H30O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-18,20,24,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-/m1/s1
InChIKeyYCEQGEMYOUCHON-LDDHNZGVSA-N
XLogP2.13
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129448466
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88801743
[2-[(8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 126968833
[(10R,11S,13S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate
CID 56652047
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 66579012
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-phenylacetate
CID 15292945
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70508633
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22813958
[11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 67220791
[(9S,10R,11S,13S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
CID 44633495
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
[(8S,9S,10R,11S,13S,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7566354

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (CID 129441195) is [(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C.
What is the InChIKey of [(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is YCEQGEMYOUCHON-LDDHNZGVSA-N. The full InChI is InChI=1S/C23H30O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-18,20,24,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-/m1/s1.
What are the key properties of [(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 402.49 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 129441195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).