(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

C25H28N2O4S — CID 58480579

IUPAC(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ncccn1
InChIInChI=1S/C25H28N2O4S/c1-23-8-6-16(28)12-15(23)4-5-17-18-7-9-25(31,24(18,2)13-19(29)21(17)23)20(30)14-32-22-26-10-3-11-27-22/h3,6,8,10-12,17-18,21,31H,4-5,7,9,13-14H2,1-2H3/t17?,18?,21?,23?,24?,25-/m0/s1
InChIKeyHHHIVRJTBZHFPG-BECWRIMESA-N
MW452.58 g/mol
LogP3.36
Rot. Bonds4

About (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 58480579) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID58480579
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILESCC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ncccn1
InChIInChI=1S/C25H28N2O4S/c1-23-8-6-16(28)12-15(23)4-5-17-18-7-9-25(31,24(18,2)13-19(29)21(17)23)20(30)14-32-22-26-10-3-11-27-22/h3,6,8,10-12,17-18,21,31H,4-5,7,9,13-14H2,1-2H3/t17?,18?,21?,23?,24?,25-/m0/s1
InChIKeyHHHIVRJTBZHFPG-BECWRIMESA-N
XLogP3.36
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 14307891
[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate
CID 3542630
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107
17-(2,2-dihydroxyacetyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 86210504
3-hydroxy-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
CID 91873490
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-aminopentanoate
CID 171573312
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 124901373
(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 121225242
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-aminohexanoate;hydrochloride
CID 171573407
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 69171008
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58362738

Frequently Asked Questions

What is the IUPAC name of (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione (CID 58480579) is (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione is CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CC[C@]2(O)C(=O)CSc1ncccn1.
What is the InChIKey of (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is HHHIVRJTBZHFPG-BECWRIMESA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-23-8-6-16(28)12-15(23)4-5-17-18-7-9-25(31,24(18,2)13-19(29)21(17)23)20(30)14-32-22-26-10-3-11-27-22/h3,6,8,10-12,17-18,21,31H,4-5,7,9,13-14H2,1-2H3/t17?,18?,21?,23?,24?,25-/m0/s1.
What are the key properties of (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione?
(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 452.58 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 58480579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).