(2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one

C25H35NO2 — CID 52941233

IUPAC(2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@]1(C)CC=CC(=O)N1
InChIInChI=1S/C25H35NO2/c1-23-13-10-17(27)15-16(23)6-7-18-19-8-9-21(24(19,2)14-11-20(18)23)25(3)12-4-5-22(28)26-25/h4-5,15,18-21H,6-14H2,1-3H3,(H,26,28)/t18-,19-,20-,21-,23-,24-,25-/m0/s1
InChIKeyBGVJPSPQECKBQR-XEYKCJAPSA-N
MW381.56 g/mol
LogP4.97
Rot. Bonds1

About (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one

(2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one (PubChem CID 52941233) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one
PubChem CID52941233
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name(2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@]1(C)CC=CC(=O)N1
InChIInChI=1S/C25H35NO2/c1-23-13-10-17(27)15-16(23)6-7-18-19-8-9-21(24(19,2)14-11-20(18)23)25(3)12-4-5-22(28)26-25/h4-5,15,18-21H,6-14H2,1-3H3,(H,26,28)/t18-,19-,20-,21-,23-,24-,25-/m0/s1
InChIKeyBGVJPSPQECKBQR-XEYKCJAPSA-N
XLogP4.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one (CID 52941233) is (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@]1(C)CC=CC(=O)N1.
What is the InChIKey of (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one?
The InChIKey is BGVJPSPQECKBQR-XEYKCJAPSA-N. The full InChI is InChI=1S/C25H35NO2/c1-23-13-10-17(27)15-16(23)6-7-18-19-8-9-21(24(19,2)14-11-20(18)23)25(3)12-4-5-22(28)26-25/h4-5,15,18-21H,6-14H2,1-3H3,(H,26,28)/t18-,19-,20-,21-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one?
(2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one has a molecular weight of 381.56 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dihydropyridin-6-one is sourced from PubChem (CID 52941233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).