(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione

C22H26O5 — CID 22793145

IUPAC(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H26O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-7,9,12,15-16,19,23,27H,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1
InChIKeyPDYWULYLWMMYDL-RNUIGHNZSA-N
MW370.45 g/mol
LogP1.79
Rot. Bonds2

About (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 22793145) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID22793145
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C22H26O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-7,9,12,15-16,19,23,27H,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1
InChIKeyPDYWULYLWMMYDL-RNUIGHNZSA-N
XLogP1.79
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22802007
(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
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22815956
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 59311340
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
(8S,9S,10R,13S,14S,17R)-7-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70616425
17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 78122693
(6S,8R,9S,10S,11S,13R,14R,16R,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918796
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805955
[(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-bromoacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22805951
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-fluoro-17-hydroxy-10,13,16-trimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 22793355

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione (CID 22793145) is (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione is C[C@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is PDYWULYLWMMYDL-RNUIGHNZSA-N. The full InChI is InChI=1S/C22H26O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-7,9,12,15-16,19,23,27H,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 370.45 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,16S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-8,9,12,14,15,16-hexahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 22793145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).