(16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol

C24H32O2 — CID 142945945

IUPAC(16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol
SMILESC#C[C@]1(O)CCCC2C3CC=C4CC=C(OC)CCC4(C)C3=CCC21C
InChIInChI=1S/C24H32O2/c1-5-24(25)14-6-7-21-19-11-9-17-8-10-18(26-4)12-15-22(17,2)20(19)13-16-23(21,24)3/h1,9-10,13,19,21,25H,6-8,11-12,14-16H2,2-4H3/t19?,21?,22?,23?,24-/m0/s1
InChIKeyVXIZTQBWMRTJJG-QHUYACHGSA-N
MW352.52 g/mol
LogP5.15
Rot. Bonds1

About (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol

(16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol (PubChem CID 142945945) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol.

Molecular Properties

Compound Name(16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol
PubChem CID142945945
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol
SMILESC#C[C@]1(O)CCCC2C3CC=C4CC=C(OC)CCC4(C)C3=CCC21C
InChIInChI=1S/C24H32O2/c1-5-24(25)14-6-7-21-19-11-9-17-8-10-18(26-4)12-15-22(17,2)20(19)13-16-23(21,24)3/h1,9-10,13,19,21,25H,6-8,11-12,14-16H2,2-4H3/t19?,21?,22?,23?,24-/m0/s1
InChIKeyVXIZTQBWMRTJJG-QHUYACHGSA-N
XLogP5.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol with MolForge

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Related Compounds

(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741
(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,1'-cyclopropane]
CID 142813084
(13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-3-one
CID 143236807
(8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 23599707
(8'S,10'S,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 13038599
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
(8S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 175090216
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-10-prop-2-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15594435
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
(8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 70387644

Frequently Asked Questions

What is the IUPAC name of (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol?
The IUPAC name of (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol (CID 142945945) is (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol.
What is the SMILES notation for (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol?
The canonical SMILES for (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol is C#C[C@]1(O)CCCC2C3CC=C4CC=C(OC)CCC4(C)C3=CCC21C.
What is the InChIKey of (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol?
The InChIKey is VXIZTQBWMRTJJG-QHUYACHGSA-N. The full InChI is InChI=1S/C24H32O2/c1-5-24(25)14-6-7-21-19-11-9-17-8-10-18(26-4)12-15-22(17,2)20(19)13-16-23(21,24)3/h1,9-10,13,19,21,25H,6-8,11-12,14-16H2,2-4H3/t19?,21?,22?,23?,24-/m0/s1.
What are the key properties of (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol?
(16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol has a molecular weight of 352.52 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-16-ethynyl-5-methoxy-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadeca-1(19),5,8-trien-16-ol is sourced from PubChem (CID 142945945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).