3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

C25H30N2O6 — CID 99572880

IUPAC3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O
InChIInChI=1S/C25H30N2O6/c1-23-8-5-15(28)11-14(23)3-4-16-17-6-9-25(33,24(17,2)12-18(29)21(16)23)19(30)13-27-20(31)7-10-26-22(27)32/h7,10-11,16-17,21,33H,3-6,8-9,12-13H2,1-2H3,(H,26,32)/t16-,17-,21+,23-,24-,25-/m0/s1
InChIKeyXRXBEYJDVHOGHO-CYDKIFNUSA-N
MW454.52 g/mol
LogP1.55
Rot. Bonds3

About 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 99572880) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID99572880
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O
InChIInChI=1S/C25H30N2O6/c1-23-8-5-15(28)11-14(23)3-4-16-17-6-9-25(33,24(17,2)12-18(29)21(16)23)19(30)13-27-20(31)7-10-26-22(27)32/h7,10-11,16-17,21,33H,3-6,8-9,12-13H2,1-2H3,(H,26,32)/t16-,17-,21+,23-,24-,25-/m0/s1
InChIKeyXRXBEYJDVHOGHO-CYDKIFNUSA-N
XLogP1.55
TPSA126.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

(8S,9S,10S,13R,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 6603771
(17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 3011526
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 124714546
1-[2-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 99573030
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;sulfuric acid
CID 67204498
[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 57252732
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70621348
O-methyl [2-[(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylmethanethioate
CID 25423458
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-aminobutanoate
CID 171573351
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
CID 70424637
(2R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]propanoic acid
CID 95372099

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 99572880) is 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)Cn1c(=O)cc[nH]c1=O.
What is the InChIKey of 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is XRXBEYJDVHOGHO-CYDKIFNUSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-23-8-5-15(28)11-14(23)3-4-16-17-6-9-25(33,24(17,2)12-18(29)21(16)23)19(30)13-27-20(31)7-10-26-22(27)32/h7,10-11,16-17,21,33H,3-6,8-9,12-13H2,1-2H3,(H,26,32)/t16-,17-,21+,23-,24-,25-/m0/s1.
What are the key properties of 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 454.52 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 99572880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).