2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole

C28H31NO2 — CID 163716224

IUPAC2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(c3ncc(-c4ccccc4)o3)CCC12
InChIInChI=1S/C28H31NO2/c1-28-15-14-22-21-11-9-20(30-2)16-19(21)8-10-23(22)24(28)12-13-25(28)27-29-17-26(31-27)18-6-4-3-5-7-18/h3-7,9,11,16-17,22-25H,8,10,12-15H2,1-2H3
InChIKeyKNOSNDAFJVTLRG-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.99
Rot. Bonds3

About 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole

2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole (PubChem CID 163716224) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole
PubChem CID163716224
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(c3ncc(-c4ccccc4)o3)CCC12
InChIInChI=1S/C28H31NO2/c1-28-15-14-22-21-11-9-20(30-2)16-19(21)8-10-23(22)24(28)12-13-25(28)27-29-17-26(31-27)18-6-4-3-5-7-18/h3-7,9,11,16-17,22-25H,8,10,12-15H2,1-2H3
InChIKeyKNOSNDAFJVTLRG-UHFFFAOYSA-N
XLogP6.99
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole with MolForge

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Related Compounds

(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
(8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22797581
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617
[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane
CID 53379309
ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol
CID 145003626
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole?
The IUPAC name of 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole (CID 163716224) is 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole is COc1ccc2c(c1)CCC1C2CCC2(C)C(c3ncc(-c4ccccc4)o3)CCC12.
What is the InChIKey of 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole?
The InChIKey is KNOSNDAFJVTLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-28-15-14-22-21-11-9-20(30-2)16-19(21)8-10-23(22)24(28)12-13-25(28)27-29-17-26(31-27)18-6-4-3-5-7-18/h3-7,9,11,16-17,22-25H,8,10,12-15H2,1-2H3.
What are the key properties of 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole?
2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole has a molecular weight of 413.56 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-phenyl-1,3-oxazole is sourced from PubChem (CID 163716224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).