[(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium

C24H36NO2+ — CID 169001077

IUPAC[(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium
SMILESC=CC12C[C@H](c3cccc(C)n3)C(C)([OH2+])C1C(O)CC1(C)CCCCC12C
InChIInChI=1S/C24H35NO2/c1-6-24-14-17(18-11-9-10-16(2)25-18)23(5,27)20(24)19(26)15-21(3)12-7-8-13-22(21,24)4/h6,9-11,17,19-20,26-27H,1,7-8,12-15H2,2-5H3/p+1/t17-,19?,20?,21?,22?,23?,24?/m1/s1
InChIKeyDPJFPPOEVBIZCV-PHFCSJPGSA-O
MW370.56 g/mol
LogP4.50
Rot. Bonds2

About [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium

[(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium (PubChem CID 169001077) has the molecular formula C24H36NO2+ and a molecular weight of 370.56 g/mol. Its IUPAC name is [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium.

Molecular Properties

Compound Name[(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium
PubChem CID169001077
Molecular FormulaC24H36NO2+
Molecular Weight370.56 g/mol
Exact Mass370.27
IUPAC Name[(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium
SMILESC=CC12C[C@H](c3cccc(C)n3)C(C)([OH2+])C1C(O)CC1(C)CCCCC12C
InChIInChI=1S/C24H35NO2/c1-6-24-14-17(18-11-9-10-16(2)25-18)23(5,27)20(24)19(26)15-21(3)12-7-8-13-22(21,24)4/h6,9-11,17,19-20,26-27H,1,7-8,12-15H2,2-5H3/p+1/t17-,19?,20?,21?,22?,23?,24?/m1/s1
InChIKeyDPJFPPOEVBIZCV-PHFCSJPGSA-O
XLogP4.50
TPSA56.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

US20230340011, Example 166.
CID 169312062
US20230340011, Example 161.
CID 169312623
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 16106502
(R)-1-((1S,2S,3R,4aS,8aR)-1-(2-(6-ethylpyridin-2-yl)vinyl)-3-(hydroxymethyl)-decahydronaphthalen-2-yl)ethanol
CID 44416717
(3S,4S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 66574280
(3|A,4|A,17|A)-17-(2-Pyridinylmethyl)androst-5-ene-3,4,17-triol
CID 66574281
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66574395
US20230340011, Example 165.
CID 169311965
US20230340011, Example 248.
CID 169312009
US20230340011, Example 167.
CID 169312765
US20230340011, Example 132.
CID 169490211
(5R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-5,17-diol
CID 72696762

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium?
The IUPAC name of [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium (CID 169001077) is [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium.
What is the SMILES notation for [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium?
The canonical SMILES for [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium is C=CC12C[C@H](c3cccc(C)n3)C(C)([OH2+])C1C(O)CC1(C)CCCCC12C.
What is the InChIKey of [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium?
The InChIKey is DPJFPPOEVBIZCV-PHFCSJPGSA-O. The full InChI is InChI=1S/C24H35NO2/c1-6-24-14-17(18-11-9-10-16(2)25-18)23(5,27)20(24)19(26)15-21(3)12-7-8-13-22(21,24)4/h6,9-11,17,19-20,26-27H,1,7-8,12-15H2,2-5H3/p+1/t17-,19?,20?,21?,22?,23?,24?/m1/s1.
What are the key properties of [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium?
[(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium has a molecular weight of 370.56 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-9b-ethenyl-4-hydroxy-3,5a,9a-trimethyl-2-(6-methyl-2-pyridinyl)-2,3a,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]oxidanium is sourced from PubChem (CID 169001077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).