(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C27H30N2O4S — CID 70991462

IUPAC(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CSc3nc4ncccc4o3)CCC12
InChIInChI=1S/C27H30N2O4S/c1-26-10-9-16(30)12-15(26)5-6-17-18-7-8-19(27(18,2)13-20(31)23(17)26)21(32)14-34-25-29-24-22(33-25)4-3-11-28-24/h3-4,9-12,17-20,23,31H,5-8,13-14H2,1-2H3
InChIKeyLFZZKJMEDWEEJH-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.78
Rot. Bonds4

About (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70991462) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID70991462
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CSc3nc4ncccc4o3)CCC12
InChIInChI=1S/C27H30N2O4S/c1-26-10-9-16(30)12-15(26)5-6-17-18-7-8-19(27(18,2)13-20(31)23(17)26)21(32)14-34-25-29-24-22(33-25)4-3-11-28-24/h3-4,9-12,17-20,23,31H,5-8,13-14H2,1-2H3
InChIKeyLFZZKJMEDWEEJH-UHFFFAOYSA-N
XLogP4.78
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143830186
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
3-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 141161693
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
methyl 2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 21124138
acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220841
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(2-oxoethoxy)acetate
CID 144698507
[(11S,16R,17R)-17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70991164
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate
CID 143419380
2-hydroxy-1-(11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143419347

Frequently Asked Questions

What is the IUPAC name of (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 70991462) is (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CSc3nc4ncccc4o3)CCC12.
What is the InChIKey of (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LFZZKJMEDWEEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-26-10-9-16(30)12-15(26)5-6-17-18-7-8-19(27(18,2)13-20(31)23(17)26)21(32)14-34-25-29-24-22(33-25)4-3-11-28-24/h3-4,9-12,17-20,23,31H,5-8,13-14H2,1-2H3.
What are the key properties of (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 478.61 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70991462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).