azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate

C25H39NO2 — CID 160880037

IUPACazane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate
SMILESC.C#C[C@]1(O)CCC2C3CCC4=CC5=C(C=CC5)CC4(C)C3CCC21C.N.O
InChIInChI=1S/C24H30O.CH4.H3N.H2O/c1-4-24(25)13-11-21-19-9-8-18-14-16-6-5-7-17(16)15-22(18,2)20(19)10-12-23(21,24)3;;;/h1,5,7,14,19-21,25H,6,8-13,15H2,2-3H3;1H4;1H3;1H2/t19?,20?,21?,22?,23?,24-;;;/m0.../s1
InChIKeyJFYFDYJBAHOJDB-SXMDOJSDSA-N
MW385.59 g/mol
LogP5.15
Rot. Bonds

About azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate

azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate (PubChem CID 160880037) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate.

Molecular Properties

Compound Nameazane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate
PubChem CID160880037
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Nameazane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate
SMILESC.C#C[C@]1(O)CCC2C3CCC4=CC5=C(C=CC5)CC4(C)C3CCC21C.N.O
InChIInChI=1S/C24H30O.CH4.H3N.H2O/c1-4-24(25)13-11-21-19-9-8-18-14-16-6-5-7-17(16)15-22(18,2)20(19)10-12-23(21,24)3;;;/h1,5,7,14,19-21,25H,6,8-13,15H2,2-3H3;1H4;1H3;1H2/t19?,20?,21?,22?,23?,24-;;;/m0.../s1
InChIKeyJFYFDYJBAHOJDB-SXMDOJSDSA-N
XLogP5.15
TPSA86.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate with MolForge

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Related Compounds

(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
sodium;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hydride
CID 175537059
(3Z)-3-(dimethylhydrazinylidene)-17-ethynyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5385942
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
2-[(Z)-[(8S,9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 40543457
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
(3R,7S,8R,11S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol
CID 90207051
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165070480
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356

Frequently Asked Questions

What is the IUPAC name of azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate?
The IUPAC name of azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate (CID 160880037) is azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate.
What is the SMILES notation for azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate?
The canonical SMILES for azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate is C.C#C[C@]1(O)CCC2C3CCC4=CC5=C(C=CC5)CC4(C)C3CCC21C.N.O.
What is the InChIKey of azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate?
The InChIKey is JFYFDYJBAHOJDB-SXMDOJSDSA-N. The full InChI is InChI=1S/C24H30O.CH4.H3N.H2O/c1-4-24(25)13-11-21-19-9-8-18-14-16-6-5-7-17(16)15-22(18,2)20(19)10-12-23(21,24)3;;;/h1,5,7,14,19-21,25H,6,8-13,15H2,2-3H3;1H4;1H3;1H2/t19?,20?,21?,22?,23?,24-;;;/m0.../s1.
What are the key properties of azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate?
azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate has a molecular weight of 385.59 g/mol, XLogP of 5.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(17R)-17-ethynyl-2,18-dimethylpentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;methane;hydrate is sourced from PubChem (CID 160880037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).