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

C26H32N2O6 — CID 99573030

IUPAC1-[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
SMILESCc1cn(CC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)c(=O)[nH]c1=O
InChIInChI=1S/C26H32N2O6/c1-14-12-28(23(33)27-22(14)32)13-20(31)26(34)9-7-18-17-5-4-15-10-16(29)6-8-24(15,2)21(17)19(30)11-25(18,26)3/h10,12,17-18,21,34H,4-9,11,13H2,1-3H3,(H,27,32,33)/t17-,18-,21+,24-,25-,26+/m0/s1
InChIKeyLFVRBRWYLPREJZ-QCXRVXIQSA-N
MW468.55 g/mol
LogP1.86
Rot. Bonds3

About 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

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 (PubChem CID 99573030) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID99573030
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name1-[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
SMILESCc1cn(CC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)c(=O)[nH]c1=O
InChIInChI=1S/C26H32N2O6/c1-14-12-28(23(33)27-22(14)32)13-20(31)26(34)9-7-18-17-5-4-15-10-16(29)6-8-24(15,2)21(17)19(30)11-25(18,26)3/h10,12,17-18,21,34H,4-9,11,13H2,1-3H3,(H,27,32,33)/t17-,18-,21+,24-,25-,26+/m0/s1
InChIKeyLFVRBRWYLPREJZ-QCXRVXIQSA-N
XLogP1.86
TPSA126.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
(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
[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
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-[(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
[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
[2-(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] undecanoate
CID 71439836
(17R)-17-hydroxy-10,13-dimethyl-17-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58363065
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 162944268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn(CC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is LFVRBRWYLPREJZ-QCXRVXIQSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-14-12-28(23(33)27-22(14)32)13-20(31)26(34)9-7-18-17-5-4-15-10-16(29)6-8-24(15,2)21(17)19(30)11-25(18,26)3/h10,12,17-18,21,34H,4-9,11,13H2,1-3H3,(H,27,32,33)/t17-,18-,21+,24-,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.55 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99573030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).