5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

C17H22NO2+ — CID 5248349

IUPAC5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
SMILESCC12CCC3c4ccc(O)cc4CC[NH+]3C1CCC2=O
InChIInChI=1S/C17H21NO2/c1-17-8-6-14-13-3-2-12(19)10-11(13)7-9-18(14)15(17)4-5-16(17)20/h2-3,10,14-15,19H,4-9H2,1H3/p+1
InChIKeyCXVJKFBKLWVXFI-UHFFFAOYSA-O
MW272.37 g/mol
LogP1.41
Rot. Bonds

About 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one (PubChem CID 5248349) has the molecular formula C17H22NO2+ and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one.

Molecular Properties

Compound Name5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
PubChem CID5248349
Molecular FormulaC17H22NO2+
Molecular Weight272.37 g/mol
Exact Mass272.16
IUPAC Name5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
SMILESCC12CCC3c4ccc(O)cc4CC[NH+]3C1CCC2=O
InChIInChI=1S/C17H21NO2/c1-17-8-6-14-13-3-2-12(19)10-11(13)7-9-18(14)15(17)4-5-16(17)20/h2-3,10,14-15,19H,4-9H2,1H3/p+1
InChIKeyCXVJKFBKLWVXFI-UHFFFAOYSA-O
XLogP1.41
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one with MolForge

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Related Compounds

ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
9-hydroxy-13a-methyl-3,4,4a,6,7,11b,12,13-octahydro-2H-isoquinolino[2,1-a]quinolin-1-one
CID 162924653
(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione
CID 22295748
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309
(8S,9S,11S,13S,14S)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 6451472
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one?
The IUPAC name of 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one (CID 5248349) is 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one.
What is the SMILES notation for 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one?
The canonical SMILES for 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one is CC12CCC3c4ccc(O)cc4CC[NH+]3C1CCC2=O.
What is the InChIKey of 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one?
The InChIKey is CXVJKFBKLWVXFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO2/c1-17-8-6-14-13-3-2-12(19)10-11(13)7-9-18(14)15(17)4-5-16(17)20/h2-3,10,14-15,19H,4-9H2,1H3/p+1.
What are the key properties of 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one?
5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one has a molecular weight of 272.37 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one is sourced from PubChem (CID 5248349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).