(8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

C21H28O6 — CID 91810681

IUPAC(8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12C=CC(=O)CC1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO
InChIInChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-6,11,13-14,16,18,22,25,27H,3-4,7-10H2,1-2H3/t11?,13-,14-,16+,18+,19-,20-,21-/m0/s1
InChIKeyWWLLMNXYCKUZRA-NSDDOYDMSA-N
MW376.45 g/mol
LogP0.82
Rot. Bonds2

About (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 91810681) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID91810681
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12C=CC(=O)CC1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO
InChIInChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-6,11,13-14,16,18,22,25,27H,3-4,7-10H2,1-2H3/t11?,13-,14-,16+,18+,19-,20-,21-/m0/s1
InChIKeyWWLLMNXYCKUZRA-NSDDOYDMSA-N
XLogP0.82
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-5,6,7,8,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-3,11-dione
CID 163765874
(8S,9S,10R,13S,14S,16S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 94029849
[2-[(5R,8S,9S,10R,11R,13S,14R,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7213561
[2-[(5R,8R,9S,10R,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970506
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497
(8S,10R,11S,13S,14S,16S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134365977
(3S,5S,8S,9S,10S,13S,14R,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124915963
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90759752
(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 12850114

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione (CID 91810681) is (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is C[C@]12C=CC(=O)CC1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO.
What is the InChIKey of (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is WWLLMNXYCKUZRA-NSDDOYDMSA-N. The full InChI is InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-6,11,13-14,16,18,22,25,27H,3-4,7-10H2,1-2H3/t11?,13-,14-,16+,18+,19-,20-,21-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 376.45 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,16R,17S)-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 91810681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).